GENERAL INFO
Title:
000066732
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39171
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 N 1 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:
-515.778099879
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8532
0.8141
0.0020
2.0241
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-44.8354
-62.6235
-77.0932
-9.8642
0.0111
-0.0046
JOB
|
Energies
Energy
Value
Units
SCF Done:
-515.778099672
Eh
Zero-point correction
0.164608
Eh
Thermal correction to Energy
0.174467
Eh
Thermal correction to Enthalpy
0.175411
Eh
Thermal correction to Gibbs Free Energy
0.130122
Eh
Sum of electronic and zero-point Energies
-515.613492
Eh
Sum of electronic and thermal Energies
-515.603633
Eh
Sum of electronic and thermal Enthalpies
-515.602688
Eh
Sum of electronic and thermal Free Energies
-515.647978
Eh
IR spectrum
Selected frequency:
.... select ....
Base
110.1554
132.5908
230.8772
285.8474
293.3906
319.9587
340.1838
352.2755
393.7102
415.0288
434.1606
455.2307
469.3301
471.4390
605.3106
631.6356
647.0840
688.7820
759.6876
763.7971
780.8101
789.6646
820.3878
838.7071
900.7529
927.3632
942.9311
951.8124
957.7649
1045.1996
1128.4593
1146.2517
1162.9565
1184.2502
1234.4546
1241.5136
1275.3092
1314.0116
1358.0291
1424.8747
1427.3810
1469.5327
1474.6029
1527.4065
1581.9045
1630.0510
1643.5483
1651.9601
3108.5552
3111.8853
3116.3906
3135.0057
3138.0069
3153.4710
3567.1659
3583.6597
3707.9654
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8442
0.8343
0.0020
2.0241
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-44.6324
-62.7790
-77.0932
-9.6062
0.0112
-0.0044
Report data
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