谷晓明 物理化学G94w.docx
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谷晓明 物理化学G94w.docx
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谷晓明物理化学G94w
Gaussian94程序及其应用
(注:
改程序装在C盘才可用)
1、建立高斯数据库
2、由HyperChem建立分子模型并输出数据文件。
3、输出文件应选择ENT格式并保存于C盘
4、打开高斯程序,选择open,并选择刚才的导出数据
5、转换数据格式,使高斯程序可以读取
C
C,1,R2
H,1,R3,2,A3
H,1,R4,2,A4,3,D4,0
H,1,R4,2,A4,3,-D4,0
C,2,R6,1,A6,3,180.,0
H,2,R7,1,A7,3,0.,0
H,6,R8,2,A8,1,180.,0
H,6,R9,2,A9,1,0.,0
Variables:
R2=1.52
R3=1.08926489
R4=1.08998394
R6=1.34045552
R7=1.07973376
R8=1.08
R9=1.07973376
A3=109.46629454
A4=109.45293526
A6=119.98875933
A7=120.00815701
A8=119.98875933
A9=120.00308366
D4=120.00764069
选择
转换数据格式
6、运行高斯程序并输出结果
注:
程序命令字符为英文半角,命令中()实际为条件命令
(1)采用6-31G*优化分子构型
选择
运行程序
运行结果保存在C盘:
7、对优化结果进行单点计算
8、进行相关能的计算
9、数据处理与分析
(1)采用RHF方法,6-31G*基组进行分子构型优化。
运行结果如下:
*********************************************
Gaussian94:
x86-Win32-G94RevE.123-Nov-1996
20-Dec-1911
*********************************************
----------------
#HF/6-31G*Test
----------------
1/38=1/1;
2/12=2,17=6,18=5/2;
3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=4/2;
6/7=2,8=2,9=2,10=2,19=1,28=1/1;
99/5=1,9=1/99;
------------------
Notitlespecified
------------------
SymbolicZ-matrix:
Charge=0Multiplicity=1
C
C1R2
H1R32A3
H1R42A43D40
H1R42A43-D40
C2R61A63180.0
H2R71A730.0
H6R82A81180.0
H6R92A910.0
Variables:
R21.52
R31.09021
R41.08951
R61.33959
R71.0806
R81.08
R91.07973
A3109.44878
A4109.46169
A6120.01014
A7119.98164
A8120.01014
A9119.98171
D4119.95934
------------------------------------------------------------------------
Z-MATRIX(ANGSTROMSANDDEGREES)
CDCentAtomN1Length/XN2Alpha/YN3Beta/ZJ
------------------------------------------------------------------------
11C
22C11.520000
(1)
33H11.090208
(2)2109.449(9)
44H11.089513(3)2109.462(10)3119.959(16)0
55H11.089513(4)2109.462(11)3-119.959(17)0
66C21.339589(5)1120.010(12)3180.000(18)0
77H21.080600(6)1119.982(13)3.000(19)0
88H61.080000(7)2120.010(14)1180.000(20)0
99H61.079734(8)2119.982(15)1.000(21)0
------------------------------------------------------------------------
Z-Matrixorientation:
----------------------------------------------------------
CenterAtomicCoordinates(Angstroms)
NumberNumberXYZ
----------------------------------------------------------
16.000000.000000.000000
26.000000.0000001.520000
311.028000.000000-.363000
41-.513000-.890000-.363000
51-.513000.890000-.363000
66-1.160000.0000002.190000
71.936000.0000002.060000
81-1.160000.0000003.270000
91-2.095000.0000001.650000
----------------------------------------------------------
Distancematrix(angstroms):
12345
1C.000000
2C1.520000.000000
3H1.0902082.145338.000000
4H1.0895132.1449841.779545.000000
5H1.0895132.1449841.7795451.780000.000000
6C2.4782451.3395893.3623142.7800212.780021
7H2.2626751.0806002.4247462.9601742.960174
8H3.4696542.0995484.2409943.7959713.795971
9H2.6667442.0990303.7155482.7105342.710534
6789
6C.000000
7H2.100028.000000
8H1.0800002.420189.000000
9H1.0797343.0586041.870461.000000
Interatomicangles:
C2-C1-H3=109.4488C2-C1-H4=109.4617H3-C1-H4=109.454
C2-C1-H5=109.4617H3-C1-H5=109.454H4-C1-H5=109.5471
C1-C2-C6=120.0101C1-C2-H7=119.9816C6-C2-H7=120.0082
C2-C6-H8=120.0101C2-C6-H9=119.9817H8-C6-H9=120.0082
StoichiometryC3H6
FrameworkgroupCS[SG(C3H4),X(H2)]
Deg.offreedom14
FullpointgroupCSNOp2
LargestAbeliansubgroupCSNOp2
LargestconciseAbeliansubgroupCSNOp2
Standardorientation:
----------------------------------------------------------
CenterAtomicCoordinates(Angstroms)
NumberNumberXYZ
----------------------------------------------------------
161.131037-.495985.000000
26.000000.519473.000000
312.087917.026446.000000
411.058429-1.120218.890000
511.058429-1.120218-.890000
66-1.273504.103917.000000
71.2234931.576709.000000
81-2.077136.825427.000000
91-1.496329-.952575.000000
----------------------------------------------------------
Rotationalconstants(GHZ):
43.55252469.60167618.2787726
Isotopes:
C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1
Standardbasis:
6-31G(d)(6D,7F)
Thereare43symmetryadaptedbasisfunctionsofA'symmetry.
Thereare14symmetryadaptedbasisfunctionsofA"symmetry.
Crudeestimateofintegralsetexpansionfromredundantintegrals=1.750.
Integralbufferswillbe262144wordslong.
Raffenetti1integralformat.
Two-electronintegralsymmetryisturnedon.
57basisfunctions108primitivegaussians
12alphaelectrons12betaelectrons
nuclearrepulsionenergy70.7942606663Hartrees.
One-electronintegralscomputedusingPRISM.
Thesmallesteigenvalueoftheoverlapmatrixis5.469E-03
ProjectedINDOGuess.
Initialguessorbitalsymmetries:
Occupied(A')(A')(A')(A')(A')(A')(A')(A")(A')(A')
(A')(A")
Virtual(A")(A')(A')(A')(A')(A')(A")(A')(A')(A')
(A')(A')(A")(A')(A')(A')(A")(A')(A')(A')
(A')(A")(A")(A')(A')(A')(A")(A')(A')(A')
(A")(A')(A')(A')(A")(A")(A')(A')(A')(A')
(A")(A')(A')(A')(A")
Warning!
Cutoffsforsingle-pointcalculationsused.
RequestedconvergenceonRMSdensitymatrix=1.00E-04within64cycles.
RequestedconvergenceonMAXdensitymatrix=1.00E-02.
Requestedconvergenceonenergy=5.00E-05.
KeepR1integralsinmemoryincanonicalform,NReq=1816492.
SCFDone:
E(RHF)=-117.065717437A.U.after6cycles
Convg=.1087E-04-V/T=2.0014
S**2=.0000
**********************************************************************
PopulationanalysisusingtheSCFdensity.
**********************************************************************
OrbitalSymmetries:
Occupied(A')(A')(A')(A')(A')(A')(A')(A')(A")(A')
(A')(A")
Virtual(A")(A')(A')(A')(A')(A")(A')(A')(A')(A')
(A')(A")(A')(A")(A')(A")(A')(A')(A')(A")
(A')(A')(A')(A')(A')(A')(A')(A")(A")(A")
(A')(A')(A')(A")(A')(A')(A")(A')(A")(A')
(A')(A')(A')(A')(A')
Theelectronicstateis1-A'.
Alphaocc.eigenvalues---11.23014-11.21878-11.21381-1.05704-.92411
Alphaocc.eigenvalues---.75297-.63330-.57630-.56910-.51672
Alphaocc.eigenvalues---.48754-.34942
Alphavirt.eigenvalues--.17766.25436.27525.30164.34100
Alphavirt.eigenvalues--.34835.35411.44419.50288.69069
Alphavirt.eigenvalues--.74438.77021.80917.83465.90309
Alphavirt.eigenvalues--.91789.990441.030161.142711.15992
Alphavirt.eigenvalues--1.160911.193891.212821.235781.35314
Alphavirt.eigenvalues--1.513091.529071.698541.758841.99747
Alphavirt.eigenvalues--2.101692.189782.277572.447352.45723
Alphavirt.eigenvalues--2.532932.552042.604922.793652.87085
Alphavirt.eigenvalues--3.117573.174684.537174.617244.81863
Condensedtoatoms(allelectrons):
123456
1C5.092275.339307.392917.392765.392765-.066660
2C.3393074.966319-.038548-.038140-.038140.655057
3H.392917-.038548.528792-.024601-.024601.004197
4H.392765-.038140-.024601.517408-.025005-.005493
5H.392765-.038140-.024601-.025005.517408-.005493
6C-.066660.655057.004197-.005493-.0054935.050021
7H-.035993.396401-.003409.002341.002341-.037529
8H.003229-.037868-.000111-.000056-.000056.394420
9H-.003530-.047887.000070.001189.001189.399841
789
1C-.035993.003229-.003530
2C.396401-.037868-.047887
3H-.003409-.000111.000070
4H.002341-.000056.001189
5H.002341-.000056.001189
6C-.037529.394420.399841
7H.491872-.002951.003161
8H-.002951.494710-.024845
9H.003161-.024845.500640
Totalatomiccharges:
1
1C-.507076
2C-.156502
3H.165294
4H.179591
5H.179591
6C-.388360
7H.183765
8H.173527
9H.170171
SumofMullikencharges=.00000
Atomicchargeswithhydrogenssummedintoheavyatoms:
1
1C.017398
2C.027263
3H.000000
4H.000000
5H.000000
6C-.044662
7H.000000
8H.000000
9H.000000
SumofMullikencharges=.00000
Electronicspatialextent(au):
Charge=.0000electrons
Dipolemoment(Debye):
X=.2981Y=-.0318Z=.0000Tot=.2998
Quadrupolemoment(Debye-Ang):
XX=-19.4314YY=-18.7770ZZ=-21.7200
XY=.3354XZ=.0000YZ=.0000
Octapolemoment(Debye-Ang**2):
XXX=-1.4600YYY=1.1664ZZZ=.0000XYY=-.6955
XXY=1.3248XXZ=.0000XZZ=1.7449YZZ=-1.3867
YYZ=.0000XYZ=.0000
Hexadecapolemoment(Debye-Ang**3):
XXXX=-166.9154YYYY=-62.0799ZZZZ=-29.5881XXXY=15.9429
XXXZ=.0000YYYX=17.1101YYYZ=.0000ZZZX=.0000
ZZZY=.0000XXYY=-37.6979XXZZ=-35.7988YYZZ=-15.4993
XXYZ=.0000YYXZ=.0000ZZXY=5.1531
N-N=7.079426066631E+01E-N=-4.135625119360E+02KE=1.169002901402E+02
SymmetryA'KE=1.129901362437E+02
SymmetryA"KE=3.910153896518E+00
Testjobnotarchived.
1|1|GINC-UNK|SP|RHF|6-31G(d)|C3H6|PCUSER|20-Dec-1911|0||#HF/6-31G*TE
ST||丙烯6-31G构型优化|0,1|C|C,1,1.52|H,1,1.09020778,2,109.4487805|H,
1,1.08951274,2,109.46168772,3,119.95934168,0|H,1,1.08951274,2,109.4616
8772,3,-119.95934168,0|C,2,1.33958949,1,120.01013764,3,180.,0|H,2,1.08
059983,1,119.98163937,3,0.,0|H,6,1.08,2,120.01013764,1,180.,0|H,6,1.07
973376,2,119.98170535,1,0.,0||Version=x86-Win32-G94RevE.1|State=1-A'|H
F=-117.0657174|RMSD=1.087e-005|Dipole=0.0690494,0.,-0.095613|PG=CS[SG
(C3H4),X(H2)]||@
(2)采用sp对于分子进行单点计算。
*********************************************
Gaussian94:
x86-Win32-G94RevE.123-Nov-1996
27-Dec-1911
****
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