GENERAL INFO
Title:
H5PtW6O24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194103
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
H5O24PtW6
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-3 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2335.03881009
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4341
-5.4504
2.0010
5.8223
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-481.1140
-448.4715
-385.0327
27.4108
-35.7504
-76.1199
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2335.03881009
Eh
Zero-point correction
0.143491
Eh
Thermal correction to Energy
0.181253
Eh
Thermal correction to Enthalpy
0.182197
Eh
Thermal correction to Gibbs Free Energy
0.075177
Eh
Sum of electronic and zero-point Energies
-2334.895319
Eh
Sum of electronic and thermal Energies
-2334.857557
Eh
Sum of electronic and thermal Enthalpies
-2334.856613
Eh
Sum of electronic and thermal Free Energies
-2334.963633
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.4169
46.8867
54.9932
71.0627
72.5181
74.4360
86.3981
90.0691
92.7142
104.8603
115.8516
120.9892
124.9636
133.5425
138.2040
142.2562
161.8427
165.2855
169.3202
172.9901
176.4385
182.8702
185.1510
194.2363
205.0395
206.4523
213.0113
222.7791
228.2725
228.9027
230.8453
234.7162
237.1180
243.5506
257.7987
281.9371
299.3301
302.8416
318.2452
318.6511
325.3281
330.8067
333.3084
342.2163
345.4524
350.6026
352.3825
353.4627
354.3903
358.0346
359.6082
368.7562
370.5631
385.6976
396.0861
403.2976
416.0002
481.1944
520.8127
524.0744
524.9925
531.9757
534.9633
545.1595
547.3040
550.4492
556.7031
564.7681
570.4487
572.1178
586.5709
603.9223
643.9872
652.8371
654.9018
667.3039
677.8873
748.9728
757.1622
780.6952
940.4358
945.4427
951.1503
954.7511
955.2463
957.5143
959.3269
963.2181
997.0244
1003.1919
1006.8634
1008.9673
1011.3659
1012.8769
1020.1246
1025.0582
1138.3828
3833.7777
3836.8176
3847.6996
3860.0125
3862.2509
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4341
-5.4504
2.0010
5.8223
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-481.1139
-448.4715
-385.0327
27.4108
-35.7504
-76.1199
Report data
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