GENERAL INFO
Title:
000066636
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39269
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 12 N 2 O 3
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:
-798.630817349
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4924
0.6862
0.1119
2.5876
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.1548
-108.8956
-99.2078
8.8624
1.0197
0.1241
JOB
|
Energies
Energy
Value
Units
SCF Done:
-798.630811943
Eh
Zero-point correction
0.220512
Eh
Thermal correction to Energy
0.236027
Eh
Thermal correction to Enthalpy
0.236971
Eh
Thermal correction to Gibbs Free Energy
0.175887
Eh
Sum of electronic and zero-point Energies
-798.410300
Eh
Sum of electronic and thermal Energies
-798.394785
Eh
Sum of electronic and thermal Enthalpies
-798.393841
Eh
Sum of electronic and thermal Free Energies
-798.454925
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.1290
41.6804
60.2214
66.2086
85.3085
104.1838
141.7189
149.9146
219.0306
234.3115
254.4979
266.7906
314.8081
337.9790
349.0839
408.2899
413.4848
438.5537
454.2496
508.3344
587.9624
592.4735
613.9836
657.0577
688.4035
699.9975
709.8456
771.8459
777.6110
798.8883
828.1731
858.1463
906.6813
922.9263
938.7449
944.3346
986.5877
992.0701
1002.3475
1022.2098
1027.9343
1032.6010
1086.5245
1099.0458
1102.2614
1112.3648
1126.1601
1136.4187
1174.5794
1188.8119
1192.8756
1249.8459
1285.6282
1327.6714
1344.6525
1372.5199
1384.3252
1399.1480
1402.4082
1449.1265
1464.7024
1473.7147
1484.7699
1486.3906
1513.5265
1593.3555
1611.0816
1630.5259
1655.3161
2996.9583
3010.6567
3030.6143
3069.4427
3081.8014
3093.6698
3108.0986
3132.5880
3144.4997
3163.5586
3186.3224
3193.1665
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4942
0.6874
0.0482
2.5876
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.9576
-108.9127
-99.2522
8.7173
0.0126
-0.2473
Report data
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