GENERAL INFO
Title:
000054342
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34826
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 8 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:
-724.978268932
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1724
8.2719
0.0034
8.2736
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0087
-100.5707
-92.5530
1.6841
0.0033
-0.0115
JOB
|
Energies
Energy
Value
Units
SCF Done:
-724.978276609
Eh
Zero-point correction
0.173670
Eh
Thermal correction to Energy
0.185712
Eh
Thermal correction to Enthalpy
0.186656
Eh
Thermal correction to Gibbs Free Energy
0.135541
Eh
Sum of electronic and zero-point Energies
-724.804606
Eh
Sum of electronic and thermal Energies
-724.792565
Eh
Sum of electronic and thermal Enthalpies
-724.791621
Eh
Sum of electronic and thermal Free Energies
-724.842736
Eh
IR spectrum
Selected frequency:
.... select ....
Base
51.5841
98.7006
127.0989
179.0850
188.6303
212.2251
277.7652
296.5484
326.6316
360.0167
392.3832
404.7275
422.3239
447.6702
503.7210
511.1167
516.6304
541.9939
623.9909
630.3422
654.6904
708.3312
713.4667
724.7023
779.8139
807.3889
807.8591
864.1038
885.3184
913.4407
932.4964
955.4676
987.5764
1005.1244
1019.2301
1039.4207
1056.5981
1087.2212
1134.7767
1185.5802
1190.4364
1239.9779
1247.1732
1271.6669
1357.1323
1395.5862
1406.6014
1424.6328
1433.1143
1449.3146
1449.5257
1463.8027
1513.1008
1571.4146
1596.7094
1623.5063
1639.7405
1674.1434
2992.7211
3070.7727
3100.4050
3130.0882
3134.1230
3153.8589
3154.5775
3172.4566
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2746
8.2691
0.0034
8.2737
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0790
-99.8606
-92.5529
2.2857
0.0036
-0.0109
Report data
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