GENERAL INFO
Title:
000057319
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35993
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 7 Cl 1 F 6 O 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:
-1594.47619071
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.4548
3.0484
0.0399
6.2489
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.1018
-120.7593
-124.4776
2.9751
-0.9997
-0.0900
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1594.47620991
Eh
Zero-point correction
0.166038
Eh
Thermal correction to Energy
0.184246
Eh
Thermal correction to Enthalpy
0.185190
Eh
Thermal correction to Gibbs Free Energy
0.118313
Eh
Sum of electronic and zero-point Energies
-1594.310172
Eh
Sum of electronic and thermal Energies
-1594.291964
Eh
Sum of electronic and thermal Enthalpies
-1594.291020
Eh
Sum of electronic and thermal Free Energies
-1594.357897
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.0728
36.5691
46.0070
59.7950
100.4650
134.3930
152.9478
160.6882
178.7616
187.5562
191.8404
209.7494
231.9761
255.5743
262.6088
286.8324
301.5739
326.0079
352.5280
396.5496
399.6592
413.1724
433.4249
468.6366
488.2628
522.0638
568.1953
592.2323
607.2290
613.4935
648.1682
695.1993
721.5800
738.6853
778.2711
826.9720
854.1100
857.6591
919.5823
943.9440
953.6801
980.1061
989.3857
993.0007
1003.7200
1014.3104
1029.6834
1032.1430
1068.4406
1088.7789
1092.0252
1154.4685
1170.4550
1176.3432
1187.9846
1192.5521
1233.6487
1244.2274
1285.2007
1318.6444
1333.2517
1389.6238
1429.1806
1437.7902
1482.1262
1574.8006
1601.3595
1614.8589
3001.3798
3064.9907
3132.8030
3140.4818
3151.3830
3161.6542
3172.6873
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.4866
2.9721
0.3313
6.2487
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0514
-120.6221
-124.5787
3.8607
-1.0997
-0.1443
Report data
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