GENERAL INFO
Title:
000113630
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87503
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 Br 2 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:
-450.365643083
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5587
-1.7433
-0.3349
2.3624
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.8828
-95.3870
-92.6994
0.5410
-2.0448
0.0919
JOB
|
Energies
Energy
Value
Units
SCF Done:
-450.365663527
Eh
Zero-point correction
0.164380
Eh
Thermal correction to Energy
0.177030
Eh
Thermal correction to Enthalpy
0.177974
Eh
Thermal correction to Gibbs Free Energy
0.123862
Eh
Sum of electronic and zero-point Energies
-450.201283
Eh
Sum of electronic and thermal Energies
-450.188634
Eh
Sum of electronic and thermal Enthalpies
-450.187690
Eh
Sum of electronic and thermal Free Energies
-450.241801
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-63.9119
49.7481
77.7511
93.5274
132.3485
141.3635
198.2592
215.3648
226.3452
259.6648
279.6436
295.8011
308.8054
350.1165
377.7602
383.8303
465.3535
542.2105
552.8740
593.7825
646.3656
721.2352
743.4358
785.2101
800.7508
889.4922
924.2582
988.6525
1022.4659
1033.1969
1063.3517
1068.9908
1133.0759
1145.0679
1221.1182
1243.7593
1273.7574
1309.0495
1355.8227
1382.6853
1392.9837
1409.7788
1439.1758
1457.7555
1472.3199
1476.2238
1484.3746
1489.0323
1547.4199
1616.2407
2970.5059
2985.7819
3002.6806
3046.2784
3055.9013
3083.2763
3090.3043
3093.8415
3163.0000
3581.5118
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4518
1.8456
0.2584
2.3624
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.6851
-91.7640
-92.8668
2.3144
1.1704
0.3952
Report data
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