GENERAL INFO
Title:
000057488
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35907
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 9 N 1 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:
-552.868779642
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9612
-1.6718
0.7203
3.4760
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.3128
-61.7120
-71.8716
-0.0484
0.4625
4.2705
JOB
|
Energies
Energy
Value
Units
SCF Done:
-552.868769760
Eh
Zero-point correction
0.162092
Eh
Thermal correction to Energy
0.172706
Eh
Thermal correction to Enthalpy
0.173650
Eh
Thermal correction to Gibbs Free Energy
0.125375
Eh
Sum of electronic and zero-point Energies
-552.706678
Eh
Sum of electronic and thermal Energies
-552.696064
Eh
Sum of electronic and thermal Enthalpies
-552.695120
Eh
Sum of electronic and thermal Free Energies
-552.743395
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.8594
71.2860
123.1220
174.3625
197.1628
240.1868
315.7586
353.4937
362.7240
379.2554
427.0564
444.2411
527.0005
562.2048
588.8224
611.5155
660.8878
704.1812
723.0865
761.9939
816.3109
838.5331
868.9611
906.0634
926.6212
946.2195
998.6280
1015.6682
1049.2623
1109.3179
1141.9366
1169.4953
1210.8485
1231.2652
1247.4751
1255.2898
1284.0789
1324.3299
1348.1491
1397.9713
1412.0809
1455.2562
1470.4108
1479.9409
1485.8101
1615.9863
1644.7014
1670.9571
2941.2837
2976.0980
3053.9958
3082.8781
3127.5267
3140.2191
3153.0128
3510.0852
3573.1852
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9561
1.6365
0.8167
3.4761
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.2405
-61.0973
-72.2947
0.1658
-0.4601
-3.6708
Report data
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