GENERAL INFO
Title:
000110465
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89011
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 N 2
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:
-535.174900124
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9861
0.2537
-0.0021
1.0182
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.5624
-63.1018
-82.1414
-3.8905
-0.0028
0.0034
JOB
|
Energies
Energy
Value
Units
SCF Done:
-535.174827507
Eh
Zero-point correction
0.204610
Eh
Thermal correction to Energy
0.216137
Eh
Thermal correction to Enthalpy
0.217081
Eh
Thermal correction to Gibbs Free Energy
0.168050
Eh
Sum of electronic and zero-point Energies
-534.970218
Eh
Sum of electronic and thermal Energies
-534.958691
Eh
Sum of electronic and thermal Enthalpies
-534.957747
Eh
Sum of electronic and thermal Free Energies
-535.006777
Eh
IR spectrum
Selected frequency:
.... select ....
Base
91.4458
119.7452
144.7372
158.9646
179.5838
242.7068
267.1898
292.6375
329.7679
346.1405
379.9085
424.1258
442.6616
464.0356
520.2079
522.8778
570.7936
616.9905
631.2591
636.0862
669.7302
688.6896
802.2754
807.3419
827.8816
867.7492
877.9681
927.1315
983.9691
989.6978
1023.5771
1025.6198
1047.6738
1049.7368
1072.2203
1083.7741
1146.8035
1172.5548
1238.1938
1242.8978
1310.2329
1366.9630
1381.8409
1393.3132
1398.4471
1408.6939
1423.6261
1453.6309
1465.7485
1481.8757
1489.9007
1495.0592
1505.6666
1565.3463
1584.0280
1590.6432
1629.1706
2962.4144
2972.9298
3026.7676
3049.2572
3079.8906
3099.6766
3115.5906
3122.0446
3140.5768
3163.4347
3517.0028
3692.0829
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0067
-0.1550
0.0019
1.0185
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.4564
-62.3904
-82.1396
3.2878
-0.0008
0.0029
Report data
This HTML file