GENERAL INFO
Title:
000122588
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90475
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 11 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:
-478.871488941
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7683
-1.6708
1.2347
2.7282
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-53.3759
-62.4476
-69.4438
-0.9960
2.4649
0.3917
JOB
|
Energies
Energy
Value
Units
SCF Done:
-478.871488940
Eh
Zero-point correction
0.181074
Eh
Thermal correction to Energy
0.190493
Eh
Thermal correction to Enthalpy
0.191437
Eh
Thermal correction to Gibbs Free Energy
0.146605
Eh
Sum of electronic and zero-point Energies
-478.690415
Eh
Sum of electronic and thermal Energies
-478.680996
Eh
Sum of electronic and thermal Enthalpies
-478.680052
Eh
Sum of electronic and thermal Free Energies
-478.724884
Eh
IR spectrum
Selected frequency:
.... select ....
Base
77.8315
112.6245
181.1871
203.1675
269.3078
272.5247
320.0826
391.5299
409.9038
439.9136
503.6810
530.0981
572.4355
639.1998
711.6950
732.1444
756.8620
830.8027
854.2375
859.3726
934.0150
956.7993
973.6431
989.0858
1023.9070
1038.1498
1053.6752
1101.1774
1113.5991
1159.2007
1168.6351
1177.7133
1189.5209
1223.2074
1248.5182
1277.8162
1287.0519
1344.8855
1379.0378
1389.9258
1433.9833
1442.9948
1458.9981
1463.3909
1480.2362
1481.2557
1488.8883
1590.9171
1620.8536
2819.7974
2845.9032
2873.5100
3015.5073
3021.2027
3079.4947
3092.5498
3113.8928
3134.8194
3155.4761
3170.3934
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8050
-1.6845
1.1607
2.7281
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-53.8068
-62.5286
-69.5538
-0.6913
1.9664
0.6887
Report data
This HTML file