GENERAL INFO
Title:
000112146
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88176
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 14 Cl 2 Si 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1522.14372080
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4970
0.6936
-1.6687
3.9364
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.8920
-90.1139
-91.5943
1.6821
-3.7363
-4.3152
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1522.14370875
Eh
Zero-point correction
0.201201
Eh
Thermal correction to Energy
0.214316
Eh
Thermal correction to Enthalpy
0.215260
Eh
Thermal correction to Gibbs Free Energy
0.158731
Eh
Sum of electronic and zero-point Energies
-1521.942508
Eh
Sum of electronic and thermal Energies
-1521.929393
Eh
Sum of electronic and thermal Enthalpies
-1521.928449
Eh
Sum of electronic and thermal Free Energies
-1521.984978
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.4905
32.9952
54.1383
89.9354
124.4919
130.7125
162.9633
196.8232
209.3423
233.4780
352.0193
380.0369
415.8450
425.6527
471.6437
497.3551
500.1884
659.5137
675.1221
722.2530
739.7366
754.0983
781.9315
810.6699
868.9319
889.5552
924.3018
940.6350
961.8748
975.4474
1015.4879
1052.7833
1064.3084
1082.6265
1096.8326
1133.3281
1135.8942
1186.3120
1221.7348
1235.3440
1249.4243
1275.3586
1289.7613
1306.4171
1332.7985
1333.7178
1347.9739
1353.6584
1381.5126
1415.5391
1454.4102
1460.2408
1463.9440
1473.3837
1676.3917
2170.8552
2935.4485
2950.2646
2953.6864
2960.3008
2971.2977
2987.6982
2998.3685
3006.3324
3019.0926
3034.3331
3066.5466
3093.0785
3125.4530
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4937
-0.1876
-1.8047
3.9367
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.9840
-94.0308
-87.7400
0.1023
-2.4070
-2.8805
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