GENERAL INFO
Title:
000113235
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87698
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 9 N 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:
-1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-646.544963117
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.9050
-0.6045
-0.0019
8.9255
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.8579
-98.9367
-87.9342
-17.7328
-0.0281
-0.0121
JOB
|
Energies
Energy
Value
Units
SCF Done:
-646.544961488
Eh
Zero-point correction
0.176476
Eh
Thermal correction to Energy
0.187764
Eh
Thermal correction to Enthalpy
0.188708
Eh
Thermal correction to Gibbs Free Energy
0.138474
Eh
Sum of electronic and zero-point Energies
-646.368485
Eh
Sum of electronic and thermal Energies
-646.357198
Eh
Sum of electronic and thermal Enthalpies
-646.356253
Eh
Sum of electronic and thermal Free Energies
-646.406488
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-56.1296
55.8044
69.8949
91.7673
182.7165
203.0729
236.4009
286.9020
320.8105
401.5339
414.1528
432.2402
458.9361
488.3115
489.9333
573.9316
600.8554
611.7757
625.8527
690.7631
721.0839
731.4582
761.2182
803.6124
807.9575
821.6061
837.6773
853.0356
874.3105
947.8600
957.3677
963.3293
964.6027
976.5945
983.0361
1016.3952
1062.4008
1082.5138
1130.1504
1154.5867
1165.4465
1203.7878
1207.7811
1251.2723
1271.5483
1289.3248
1325.9605
1357.3089
1397.4421
1433.3263
1457.8027
1483.6690
1508.9017
1541.2526
1556.8453
1593.4067
1619.3142
3094.1860
3101.8389
3109.2840
3112.7828
3129.9288
3133.5052
3137.7920
3145.0191
3148.9836
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.5336
0.4298
-0.0004
8.5444
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.3841
-99.0247
-87.9341
17.5611
-0.0055
0.0043
Report data
This HTML file