GENERAL INFO
Title:
000124969
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90519
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 12 F 3 N 1 O 2
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:
-968.098804303
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.4124
-2.8352
-1.3152
8.0444
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.9754
-93.0772
-106.7743
0.9783
-1.3369
-2.4916
JOB
|
Energies
Energy
Value
Units
SCF Done:
-968.098788265
Eh
Zero-point correction
0.220644
Eh
Thermal correction to Energy
0.238103
Eh
Thermal correction to Enthalpy
0.239047
Eh
Thermal correction to Gibbs Free Energy
0.172950
Eh
Sum of electronic and zero-point Energies
-967.878144
Eh
Sum of electronic and thermal Energies
-967.860686
Eh
Sum of electronic and thermal Enthalpies
-967.859741
Eh
Sum of electronic and thermal Free Energies
-967.925838
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.4357
33.2667
37.2340
52.8554
59.3596
84.9086
120.6258
129.8799
139.9388
174.2423
201.1221
223.2339
240.4430
277.1059
298.0381
354.9022
380.8543
394.9191
403.6749
446.8921
451.9598
491.5563
526.6780
565.0163
591.6057
606.9543
616.5900
626.6229
643.7340
678.0001
707.6321
752.1153
783.7002
831.2135
859.8421
897.9589
925.9331
939.9627
963.5610
964.4131
981.5495
989.6733
998.5092
1000.7214
1025.9498
1034.1647
1049.1483
1071.2445
1088.1357
1104.2108
1174.6227
1182.8540
1190.1766
1208.5865
1216.7945
1262.4093
1298.4074
1319.1977
1331.0535
1342.0320
1380.9500
1394.6999
1440.3492
1449.1171
1458.8794
1470.8837
1484.1738
1495.4390
1556.7776
1591.0246
1612.1569
1617.6932
3004.3010
3004.8631
3013.1115
3076.9348
3102.8159
3112.0323
3117.5871
3118.7120
3136.1241
3148.0850
3166.2867
3523.0234
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.3772
2.7637
-1.6267
8.0441
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.4346
-93.4178
-106.6259
1.3722
0.5691
2.1001
Report data
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