GENERAL INFO
Title:
000119159
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89231
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 6 Cl 6 O 2 S 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:
-3806.24801163
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1738
2.9011
2.7070
4.1379
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.1306
-176.8129
-179.9940
22.3663
9.8187
2.2379
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3806.24802703
Eh
Zero-point correction
0.153831
Eh
Thermal correction to Energy
0.176753
Eh
Thermal correction to Enthalpy
0.177697
Eh
Thermal correction to Gibbs Free Energy
0.098473
Eh
Sum of electronic and zero-point Energies
-3806.094196
Eh
Sum of electronic and thermal Energies
-3806.071274
Eh
Sum of electronic and thermal Enthalpies
-3806.070330
Eh
Sum of electronic and thermal Free Energies
-3806.149554
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1538
26.8265
33.1657
54.7728
72.7170
74.6379
81.9712
112.4337
121.4192
129.9439
150.3736
165.9643
175.4874
189.1681
199.8365
204.6127
210.4129
219.9503
228.5203
255.4037
261.6348
308.9870
312.2036
316.3712
325.5204
342.2796
349.5249
382.6187
406.2017
454.1449
468.7636
504.8389
527.5049
536.3318
547.6035
577.2940
607.4092
638.6620
650.7460
663.2379
730.9202
737.3360
751.2492
788.6225
797.4215
860.4628
881.0238
895.2947
898.0192
934.0531
978.8588
1004.8894
1015.7957
1042.8476
1092.9548
1111.7973
1170.8551
1233.7873
1254.4314
1304.1713
1313.4359
1323.2162
1346.5161
1362.7143
1397.8870
1409.2641
1422.3477
1446.1561
1529.6595
1554.8146
1569.4435
1587.4514
3030.7773
3133.3363
3165.2157
3173.0604
3179.7352
3188.4694
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1274
-1.0870
-3.8297
4.1375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.3789
-179.7291
-177.7703
-14.5143
-21.3277
1.9929
Report data
This HTML file