GENERAL INFO
Title:
/vacuum/complexes fenilomewco5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/16590
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 12 H 7 O 6 W 1
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-980.173423905
Eh
Zero-point correction
0.162105
Eh
Thermal correction to Energy
0.182527
Eh
Thermal correction to Enthalpy
0.183471
Eh
Thermal correction to Gibbs Free Energy
0.108585
Eh
Sum of electronic and zero-point Energies
-980.011319
Eh
Sum of electronic and thermal Energies
-979.990897
Eh
Sum of electronic and thermal Enthalpies
-979.989953
Eh
Sum of electronic and thermal Free Energies
-980.064839
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.7765
34.1298
44.2057
50.6889
64.0300
71.3133
71.5981
73.1089
80.7546
81.7641
82.9526
120.7473
148.4849
173.8835
255.3144
293.3848
320.5002
366.6914
387.4895
388.0634
411.4562
424.4424
427.0038
427.9722
435.9536
442.1698
466.7138
494.3331
521.0826
536.3463
540.9428
541.5415
571.7431
592.6855
595.8554
617.6571
648.7037
724.6417
791.6921
806.1997
824.6722
939.3411
963.6647
1015.0781
1052.7694
1091.5893
1130.5209
1181.5364
1211.8689
1224.5835
1263.9700
1304.2703
1352.1073
1422.3559
1489.9294
1511.0350
1520.5069
1531.8877
1600.5799
1622.9901
1926.4343
1964.5920
1965.2197
1997.5455
2089.8701
2994.1979
3042.3540
3119.0019
3145.1292
3145.7708
3176.6381
3189.8799
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2299
-1.0968
-0.0006
3.4111
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.8396
-143.7089
-147.9096
8.0839
-0.0043
-0.0073
Report data
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