GENERAL INFO
Title:
000065090
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38675
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 6 O 4
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:
-722.762111615
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0376
4.9180
0.0094
5.7805
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.9601
-79.4843
-87.7465
-3.0755
-0.0376
-0.0176
JOB
|
Energies
Energy
Value
Units
SCF Done:
-722.762111755
Eh
Zero-point correction
0.143923
Eh
Thermal correction to Energy
0.154904
Eh
Thermal correction to Enthalpy
0.155849
Eh
Thermal correction to Gibbs Free Energy
0.107235
Eh
Sum of electronic and zero-point Energies
-722.618188
Eh
Sum of electronic and thermal Energies
-722.607207
Eh
Sum of electronic and thermal Enthalpies
-722.606263
Eh
Sum of electronic and thermal Free Energies
-722.654877
Eh
IR spectrum
Selected frequency:
.... select ....
Base
71.6123
121.9935
166.4385
188.5602
199.5698
260.5773
284.1475
358.5833
367.9481
397.0504
410.2019
473.6164
509.9175
539.2272
544.9954
560.1059
583.1839
619.5187
637.9868
699.8006
702.3107
742.6085
756.0287
768.5010
805.2919
822.8782
849.4181
861.2683
884.2396
924.2769
985.9480
989.5444
1029.0461
1064.4004
1102.9090
1118.4264
1172.4843
1203.0679
1237.4027
1248.1189
1274.4521
1339.2921
1396.0983
1423.5102
1453.2730
1463.3538
1530.8519
1592.6582
1608.7086
1651.2225
1692.0349
3137.5859
3157.9881
3189.2135
3226.1358
3269.3877
3506.1064
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0768
-4.8936
-0.0080
5.7805
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.8728
-78.9481
-87.7464
2.7459
0.0376
-0.0203
Report data
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