GENERAL INFO
Title:
000065774
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38286
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 F 3 N 1 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:
-854.873677816
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5706
-3.6250
-0.5959
5.8639
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.6957
-86.6679
-99.4949
-5.3476
-8.3391
3.3497
JOB
|
Energies
Energy
Value
Units
SCF Done:
-854.873733809
Eh
Zero-point correction
0.213864
Eh
Thermal correction to Energy
0.227134
Eh
Thermal correction to Enthalpy
0.228078
Eh
Thermal correction to Gibbs Free Energy
0.173242
Eh
Sum of electronic and zero-point Energies
-854.659870
Eh
Sum of electronic and thermal Energies
-854.646600
Eh
Sum of electronic and thermal Enthalpies
-854.645656
Eh
Sum of electronic and thermal Free Energies
-854.700492
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.3274
28.5931
68.5682
87.8112
123.6799
155.6956
223.7855
243.2075
256.8326
298.4337
313.7308
322.6710
349.3111
383.9837
429.3653
435.0972
475.6490
492.7310
515.0490
543.4945
601.4556
608.7638
636.3054
642.3261
702.6901
716.3247
802.4708
807.4647
844.3094
876.1364
905.5408
922.6034
935.3362
978.1988
983.9873
988.4792
991.5547
996.2634
1006.1755
1017.7783
1044.9812
1059.0140
1098.1589
1114.0686
1140.8722
1177.9508
1185.1027
1191.3673
1229.8704
1257.9067
1283.1452
1307.6707
1308.7818
1325.1861
1336.5522
1351.9043
1359.2418
1393.6585
1433.5432
1435.6354
1440.9554
1444.0193
1455.2765
1479.6242
1602.2108
1618.6030
2906.8513
2931.7860
2991.4599
2994.6006
3060.8081
3063.5234
3072.0073
3121.7329
3152.7911
3174.4429
3177.0950
3441.0155
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.6626
3.4091
-1.0122
5.8640
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.9839
-84.6756
-99.4810
7.4289
6.3223
-1.0531
Report data
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