GENERAL INFO
Title:
000058649
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38206
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 N 2 O 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:
-686.649478983
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2949
-0.5125
0.5052
4.3548
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.5064
-91.2286
-85.9579
-3.0119
0.9601
-1.9779
JOB
|
Energies
Energy
Value
Units
SCF Done:
-686.649457335
Eh
Zero-point correction
0.234855
Eh
Thermal correction to Energy
0.249106
Eh
Thermal correction to Enthalpy
0.250050
Eh
Thermal correction to Gibbs Free Energy
0.194047
Eh
Sum of electronic and zero-point Energies
-686.414602
Eh
Sum of electronic and thermal Energies
-686.400351
Eh
Sum of electronic and thermal Enthalpies
-686.399407
Eh
Sum of electronic and thermal Free Energies
-686.455411
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.3688
50.9629
81.9387
110.6561
172.1653
203.3928
218.2389
232.6036
257.6509
279.3095
297.7760
309.1847
314.1468
341.2698
379.0255
439.7103
454.3564
472.6415
478.4398
550.5973
565.6860
611.9450
626.3853
653.6807
692.7070
727.5066
728.3380
748.4215
761.2578
838.7311
847.8048
866.9663
869.4590
929.5053
941.4925
949.8109
981.2176
997.2484
1006.6803
1019.2517
1044.4654
1094.9953
1102.1686
1152.6906
1170.9934
1172.3392
1202.0292
1229.8951
1234.7576
1254.9446
1276.5208
1291.6168
1311.5253
1339.3364
1350.6496
1378.5536
1382.8775
1416.0391
1433.2179
1460.9384
1466.8234
1473.9614
1477.0449
1611.4202
1629.6280
1633.3396
1665.5456
2925.8398
2972.3635
2990.0689
3053.4170
3066.3519
3080.6067
3132.5183
3142.1811
3153.0922
3169.3075
3419.8542
3550.7401
3555.6863
3571.6737
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3097
0.4770
-0.4014
4.3545
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.9678
-90.7909
-86.5355
3.0557
-0.6834
-2.5298
Report data
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