GENERAL INFO
Title:
000057834
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35704
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 10 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-685.201168046
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0294
1.6504
0.0147
1.6508
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.4400
-83.5113
-99.6044
2.5292
0.0866
0.1952
JOB
|
Energies
Energy
Value
Units
SCF Done:
-685.201168321
Eh
Zero-point correction
0.199137
Eh
Thermal correction to Energy
0.211209
Eh
Thermal correction to Enthalpy
0.212153
Eh
Thermal correction to Gibbs Free Energy
0.160038
Eh
Sum of electronic and zero-point Energies
-685.002032
Eh
Sum of electronic and thermal Energies
-684.989959
Eh
Sum of electronic and thermal Enthalpies
-684.989015
Eh
Sum of electronic and thermal Free Energies
-685.041130
Eh
IR spectrum
Selected frequency:
.... select ....
Base
46.7793
53.9838
107.5790
118.6026
180.7290
223.2281
242.4248
293.2449
309.3923
417.8484
418.8221
474.3869
502.4766
513.7784
515.1014
579.3716
586.0393
622.5993
647.5014
666.8782
705.7839
736.4286
736.8184
758.3696
782.7544
785.2731
805.6264
845.8739
857.8764
868.0695
894.3543
898.0209
926.1501
950.1112
986.2537
995.7586
1001.9361
1026.3782
1050.1420
1067.5235
1095.2858
1110.3220
1152.7963
1182.3163
1183.5340
1200.4356
1234.8448
1268.0953
1285.8588
1292.7223
1376.1335
1408.9597
1419.4944
1447.8132
1454.8992
1496.2073
1502.8435
1547.7749
1592.0863
1597.4402
1625.8631
1635.3909
3104.1629
3124.6889
3129.8517
3142.5723
3152.5171
3163.4905
3170.4598
3244.8304
3293.1037
3573.7688
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0289
-1.6505
0.0010
1.6508
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.4447
-83.5692
-99.6068
-2.4322
0.0061
0.0431
Report data
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