GENERAL INFO
Title:
000114552
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90099
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 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:
-1598.30126867
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7747
0.0942
-2.0071
4.2762
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.9452
-95.4227
-100.5074
-6.1721
4.3425
-0.5152
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1598.30131710
Eh
Zero-point correction
0.213045
Eh
Thermal correction to Energy
0.228313
Eh
Thermal correction to Enthalpy
0.229258
Eh
Thermal correction to Gibbs Free Energy
0.169075
Eh
Sum of electronic and zero-point Energies
-1598.088272
Eh
Sum of electronic and thermal Energies
-1598.073004
Eh
Sum of electronic and thermal Enthalpies
-1598.072060
Eh
Sum of electronic and thermal Free Energies
-1598.132242
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.1736
47.1206
48.2682
83.3239
109.0778
144.9773
169.1705
178.1484
185.5444
192.0407
208.3747
219.8142
239.7572
279.1803
345.8033
403.1182
407.0777
442.8884
476.2899
539.1389
550.1429
615.5982
665.6190
706.8884
730.3336
752.4045
774.5462
835.3234
855.2338
874.4339
889.1801
917.7497
923.3707
978.1778
989.3191
996.8723
1003.7409
1025.7299
1049.8260
1076.9396
1092.5479
1157.3391
1173.1109
1189.9626
1201.8535
1245.0706
1302.3860
1317.8377
1318.2848
1351.6822
1383.6419
1388.3342
1416.1780
1431.8817
1438.7451
1443.6196
1471.3465
1474.0144
1484.4587
1591.4139
1611.3008
2978.2327
2982.7375
2998.2716
2998.8518
3051.9103
3075.2576
3083.6847
3106.3065
3114.4616
3115.5469
3122.3206
3134.4428
3145.2955
3163.7207
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9547
0.5185
-1.5394
4.2753
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.9610
-94.5420
-99.5688
-4.5908
-1.0938
0.9397
Report data
This HTML file