GENERAL INFO
Title:
000057903
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35671
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 8 Cl 1 F 6 N 1 O 3
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:
-1761.96229500
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9919
-4.9459
-0.2546
5.0508
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.3144
-135.0982
-137.0345
-13.1348
-7.4984
5.9813
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1761.96234313
Eh
Zero-point correction
0.184243
Eh
Thermal correction to Energy
0.205284
Eh
Thermal correction to Enthalpy
0.206228
Eh
Thermal correction to Gibbs Free Energy
0.132340
Eh
Sum of electronic and zero-point Energies
-1761.778100
Eh
Sum of electronic and thermal Energies
-1761.757059
Eh
Sum of electronic and thermal Enthalpies
-1761.756115
Eh
Sum of electronic and thermal Free Energies
-1761.830004
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.8969
32.7233
42.0943
53.2595
59.6560
70.7080
90.9659
107.6899
122.6652
149.9917
171.5635
185.8910
207.6341
228.5076
242.5780
260.7995
268.0175
285.5279
294.4092
299.6752
322.4274
335.1913
377.0190
406.5340
423.1728
443.7735
461.8526
468.7253
493.0662
493.8811
527.7026
555.1319
570.8366
594.3538
620.6235
653.4853
661.8857
689.0434
698.8748
733.8138
745.3897
826.5624
848.2587
863.3853
911.4351
944.9563
956.3708
983.1700
989.0060
1008.0372
1011.1345
1020.5331
1052.2766
1068.3008
1080.6375
1088.8595
1096.4295
1113.7436
1145.5583
1160.6698
1179.6547
1207.2391
1215.9359
1230.0430
1251.6407
1288.9569
1323.1193
1362.5589
1371.3494
1380.1958
1403.5337
1441.4765
1458.1879
1477.1929
1587.2550
1614.0810
3042.8353
3097.9993
3112.9701
3147.6688
3167.9959
3171.1793
3189.5371
3510.4435
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0423
-4.6762
-1.5981
5.0505
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.7592
-139.4405
-133.3043
-11.3990
-11.2443
5.9553
Report data
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