GENERAL INFO
Title:
000105431
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86766
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 13 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:
-404.946607602
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2467
-2.9428
-0.2989
3.2099
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.4538
-63.4786
-63.0275
6.6764
-0.9332
-0.5329
JOB
|
Energies
Energy
Value
Units
SCF Done:
-404.946605553
Eh
Zero-point correction
0.197136
Eh
Thermal correction to Energy
0.207781
Eh
Thermal correction to Enthalpy
0.208725
Eh
Thermal correction to Gibbs Free Energy
0.159598
Eh
Sum of electronic and zero-point Energies
-404.749470
Eh
Sum of electronic and thermal Energies
-404.738824
Eh
Sum of electronic and thermal Enthalpies
-404.737880
Eh
Sum of electronic and thermal Free Energies
-404.787008
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.9720
57.2923
77.5556
94.7975
206.8689
223.0990
255.5258
269.9016
302.7967
381.0209
446.1827
525.3594
528.6116
607.6045
711.1778
733.6984
741.8015
859.0810
869.0795
892.7210
931.9396
939.9584
943.6460
993.7396
1018.3084
1049.8134
1051.3483
1072.1085
1094.6674
1145.5831
1176.7526
1221.4847
1267.6834
1283.4939
1291.2819
1311.2923
1328.9333
1339.9879
1389.2017
1399.1319
1423.8102
1437.9124
1467.2746
1470.6898
1474.5182
1476.1439
1476.4556
1487.2834
1557.7917
1596.0247
2972.7118
2975.0156
2977.9925
2984.7108
3018.5675
3043.8258
3057.9143
3072.6760
3075.7220
3084.8550
3107.1851
3111.6027
3118.4687
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2088
-2.9440
0.4178
3.2098
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.5246
-63.9888
-63.0846
-7.0223
-0.5335
0.4922
Report data
This HTML file