GENERAL INFO
Title:
000107257
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85264
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 Br 1 N 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:
-456.963930143
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4912
1.0032
0.0341
2.6858
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.7168
-76.9743
-84.0384
4.4609
2.8811
2.5453
JOB
|
Energies
Energy
Value
Units
SCF Done:
-456.963892077
Eh
Zero-point correction
0.215810
Eh
Thermal correction to Energy
0.228781
Eh
Thermal correction to Enthalpy
0.229725
Eh
Thermal correction to Gibbs Free Energy
0.174414
Eh
Sum of electronic and zero-point Energies
-456.748082
Eh
Sum of electronic and thermal Energies
-456.735111
Eh
Sum of electronic and thermal Enthalpies
-456.734167
Eh
Sum of electronic and thermal Free Energies
-456.789478
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.9335
44.8183
48.4562
97.7941
135.0176
197.6629
202.5534
207.4797
253.9700
278.2089
310.4600
357.8364
366.1178
407.1776
435.3169
445.5956
520.1381
619.5112
625.2683
652.0602
715.3567
798.5211
810.6682
832.6585
853.9983
887.8510
919.0103
953.9361
969.0500
995.6734
1037.2777
1052.3844
1059.8933
1081.0097
1103.9499
1120.3303
1170.4914
1183.4197
1186.6723
1209.4430
1221.8735
1282.7947
1296.0580
1326.5036
1339.3976
1371.8695
1378.3269
1390.7074
1436.4444
1456.7208
1464.1843
1469.0779
1473.0490
1475.1215
1486.9123
1496.9366
1579.9188
1596.7186
2828.0266
2873.4387
2964.2706
2985.3594
3025.3969
3045.1058
3077.4687
3084.1533
3090.0896
3126.4391
3132.5554
3165.4000
3169.4684
3435.8131
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4992
-0.9687
-0.1652
2.6854
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.9043
-76.1626
-84.6979
6.0229
-0.5845
-0.0509
Report data
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