GENERAL INFO
Title:
000055947
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36825
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 12 Br 1 F 3 N 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:
-885.872837503
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3279
4.3761
-0.0031
6.8948
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5438
-112.4084
-117.1396
2.5674
0.0003
0.0009
JOB
|
Energies
Energy
Value
Units
SCF Done:
-885.872864425
Eh
Zero-point correction
0.219013
Eh
Thermal correction to Energy
0.235579
Eh
Thermal correction to Enthalpy
0.236523
Eh
Thermal correction to Gibbs Free Energy
0.174164
Eh
Sum of electronic and zero-point Energies
-885.653851
Eh
Sum of electronic and thermal Energies
-885.637285
Eh
Sum of electronic and thermal Enthalpies
-885.636341
Eh
Sum of electronic and thermal Free Energies
-885.698700
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.3635
32.3720
51.1887
83.3268
111.2782
116.5618
131.6997
188.0609
205.2507
228.7131
230.3465
247.8610
253.7899
267.9343
315.6512
321.2240
330.3933
346.4242
368.5759
370.9668
424.4505
429.1796
488.4237
496.8665
513.7649
545.2144
561.8460
614.4885
623.0458
664.4178
666.5829
699.3873
727.3259
778.5543
828.3714
853.2310
875.1053
892.8730
919.2476
921.4206
932.4855
942.7492
958.3263
961.0484
1023.1001
1023.7744
1035.1289
1097.8843
1103.2902
1182.4393
1205.2519
1210.0214
1229.5370
1259.3842
1268.6387
1300.3516
1359.1795
1374.0895
1376.0606
1380.0507
1404.8849
1414.4239
1459.4805
1464.1137
1466.0678
1477.3200
1482.6997
1489.4742
1497.3311
1519.8349
1569.2171
1635.3782
2974.1161
2974.3585
2979.5629
3069.5490
3070.9072
3072.3980
3078.6312
3079.0981
3081.3802
3148.3421
3189.7437
3589.2215
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1572
-4.5762
-0.0005
6.8948
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.0911
-107.4034
-117.1392
-0.1938
-0.0027
0.0027
Report data
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