GENERAL INFO
Title:
000266798
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/165630
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C10H7Br4NO
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:
-568.059933408
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2937
5.6847
1.0908
5.7959
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.4842
-126.2584
-133.9997
8.5387
1.1945
-2.9707
JOB
|
Energies
Energy
Value
Units
SCF Done:
-568.059997924
Eh
Zero-point correction
0.147296
Eh
Thermal correction to Energy
0.163418
Eh
Thermal correction to Enthalpy
0.164362
Eh
Thermal correction to Gibbs Free Energy
0.099679
Eh
Sum of electronic and zero-point Energies
-567.912702
Eh
Sum of electronic and thermal Energies
-567.896580
Eh
Sum of electronic and thermal Enthalpies
-567.895636
Eh
Sum of electronic and thermal Free Energies
-567.960318
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.5997
28.4973
74.4479
95.0873
109.9325
124.5770
134.4793
152.1119
175.7249
177.1471
201.5760
227.7541
265.0149
283.0835
308.0334
323.4988
338.9662
386.3316
464.9336
477.2733
488.1771
533.1198
549.5735
554.6934
596.0868
621.0929
665.7186
721.2365
736.9594
771.7881
819.7504
883.1914
887.2156
917.3674
966.9267
991.9895
1043.0706
1089.3771
1116.0182
1134.0757
1144.1096
1210.1887
1243.2054
1270.8275
1292.4690
1331.6328
1344.3293
1367.5575
1389.2127
1439.4382
1450.5219
1468.6784
1515.6294
1536.3180
1556.4272
1600.2007
2961.5027
3025.7592
3075.5298
3097.9662
3176.7195
3181.5581
3515.1765
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8089
5.5366
1.5116
5.7959
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.8130
-122.4628
-134.9460
6.7650
2.0514
-2.9679
Report data
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