GENERAL INFO
Title:
000056044
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36743
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 10 Br 1 N 3
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:
-487.850575614
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3084
-2.0608
2.4832
6.2122
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.1716
-75.6240
-83.0124
6.8682
0.4545
-5.4764
JOB
|
Energies
Energy
Value
Units
SCF Done:
-487.850537669
Eh
Zero-point correction
0.170704
Eh
Thermal correction to Energy
0.182991
Eh
Thermal correction to Enthalpy
0.183935
Eh
Thermal correction to Gibbs Free Energy
0.130080
Eh
Sum of electronic and zero-point Energies
-487.679834
Eh
Sum of electronic and thermal Energies
-487.667547
Eh
Sum of electronic and thermal Enthalpies
-487.666603
Eh
Sum of electronic and thermal Free Energies
-487.720458
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.3459
42.9068
66.8930
155.4668
164.4644
193.8210
222.8688
259.4054
289.9284
334.4435
359.5252
401.7859
419.8156
437.1207
482.6172
511.2029
544.5741
553.4551
594.9149
655.6137
677.7203
686.6739
774.6548
841.3341
886.9735
901.2375
928.2982
974.1721
983.2569
993.2183
1004.4997
1029.9448
1058.5059
1084.7555
1170.2356
1177.3472
1197.5085
1221.1772
1262.9724
1329.2206
1381.2753
1410.8679
1419.2725
1445.6556
1459.8869
1571.3057
1602.3841
1604.4691
1618.5370
1673.8078
2863.3986
2899.7787
3114.1776
3144.2147
3171.5001
3178.5204
3531.3407
3556.0534
3679.5041
3701.6024
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0014
1.6036
0.0180
6.2120
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.7990
-67.3593
-86.3173
4.6011
-0.4712
-0.9959
Report data
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