GENERAL INFO
Title:
000111178
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88618
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 11 N 1 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:
-629.197238940
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7376
-1.7924
-2.0034
3.2009
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.1536
-76.0904
-77.0477
-6.5613
3.2048
-2.8840
JOB
|
Energies
Energy
Value
Units
SCF Done:
-629.197248882
Eh
Zero-point correction
0.188871
Eh
Thermal correction to Energy
0.201171
Eh
Thermal correction to Enthalpy
0.202115
Eh
Thermal correction to Gibbs Free Energy
0.148996
Eh
Sum of electronic and zero-point Energies
-629.008378
Eh
Sum of electronic and thermal Energies
-628.996078
Eh
Sum of electronic and thermal Enthalpies
-628.995133
Eh
Sum of electronic and thermal Free Energies
-629.048253
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.9167
37.4668
60.7815
83.2197
158.6005
203.1061
247.1439
280.9445
300.0993
330.3834
345.1700
404.5681
410.1365
514.8545
526.2563
593.6456
612.5495
616.6654
633.2188
700.6540
712.1038
719.9015
765.9619
776.5730
827.8281
859.7765
876.1722
922.5153
947.2479
982.4184
989.8284
998.2207
1011.0377
1027.2740
1052.9885
1086.6677
1090.3404
1134.7789
1171.4039
1184.2663
1205.2893
1215.5903
1258.5631
1296.1555
1310.8333
1331.5509
1372.5235
1384.8633
1403.1441
1442.6249
1485.5432
1595.7737
1616.5511
1632.4865
1645.7215
2933.4095
3085.5696
3110.3283
3124.7339
3138.1837
3154.6772
3166.5495
3259.2431
3437.1193
3498.2909
3568.6180
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6721
-1.8045
2.0478
3.2009
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.3980
-76.3086
-76.9466
6.5631
3.1150
2.8574
Report data
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