GENERAL INFO
Title:
000057196
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36051
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 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:
-706.104902273
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9938
-3.6557
0.0003
4.1640
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.7855
-84.3142
-103.1262
-16.8139
-0.0006
-0.0007
JOB
|
Energies
Energy
Value
Units
SCF Done:
-706.104893738
Eh
Zero-point correction
0.197123
Eh
Thermal correction to Energy
0.208264
Eh
Thermal correction to Enthalpy
0.209209
Eh
Thermal correction to Gibbs Free Energy
0.160447
Eh
Sum of electronic and zero-point Energies
-705.907771
Eh
Sum of electronic and thermal Energies
-705.896629
Eh
Sum of electronic and thermal Enthalpies
-705.895685
Eh
Sum of electronic and thermal Free Energies
-705.944447
Eh
IR spectrum
Selected frequency:
.... select ....
Base
90.2037
109.5848
191.6682
212.9046
257.1577
267.9982
309.2816
379.1979
411.4468
423.4282
452.9814
473.5405
493.3133
507.3726
515.2871
547.1267
548.4924
586.7899
632.0393
673.2729
689.3426
706.5992
728.6377
769.1615
770.8346
774.6484
808.5328
811.8477
841.8397
865.4912
881.4512
893.9934
916.6462
974.2870
976.0812
987.5497
1002.7376
1049.1275
1087.8585
1116.6344
1141.1749
1169.6161
1189.4859
1216.2041
1232.4226
1251.7618
1254.9635
1275.3731
1331.6473
1391.8213
1407.4973
1414.4268
1420.1482
1427.2143
1454.8431
1462.9886
1500.3652
1549.5083
1576.6025
1595.9075
1607.7681
1627.0377
1642.7378
3118.8379
3123.6293
3130.9816
3134.4410
3144.6570
3156.7712
3163.7225
3164.3230
3511.7583
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9768
3.6649
0.0003
4.1640
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.4643
-84.4958
-103.1260
-16.7019
0.0004
0.0003
Report data
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