GENERAL INFO
Title:
H4PtW6O24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194104
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
H4O24PtW6
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:
-4 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:
-2334.58229528
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4600
-6.3732
3.4989
8.5294
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-513.4344
-470.3430
-402.9804
29.6891
-37.4847
-80.5071
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2334.58229528
Eh
Zero-point correction
0.130164
Eh
Thermal correction to Energy
0.167685
Eh
Thermal correction to Enthalpy
0.168629
Eh
Thermal correction to Gibbs Free Energy
0.062090
Eh
Sum of electronic and zero-point Energies
-2334.452131
Eh
Sum of electronic and thermal Energies
-2334.414610
Eh
Sum of electronic and thermal Enthalpies
-2334.413666
Eh
Sum of electronic and thermal Free Energies
-2334.520206
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.1599
45.1749
52.9207
69.1984
74.0188
74.7184
83.3712
89.2562
102.6750
110.8360
118.7151
122.9482
127.6796
136.4221
139.7724
142.6357
165.9438
171.6383
173.2922
176.3122
177.3022
187.0534
188.4020
197.6766
202.2081
206.2556
215.2882
215.7459
228.3285
228.8887
231.0537
234.5383
237.4731
238.3550
263.7996
281.5123
298.3523
302.8636
318.4714
324.6633
329.8696
332.0416
337.1874
338.8652
343.7280
350.9335
352.2181
353.7684
353.8168
356.3557
362.2238
367.1475
389.7737
403.7693
416.2445
417.1314
449.9105
484.5975
501.1314
508.2273
509.5003
524.7849
535.2187
536.9409
551.4095
555.4411
566.3867
568.3810
572.2492
591.9788
610.5136
619.4546
632.1939
642.9487
649.5342
663.3052
741.8365
753.5887
774.2726
889.9355
908.6001
926.8618
928.2204
933.0429
933.1976
935.3300
941.6770
946.9665
984.9074
986.0837
988.6258
990.9151
997.9971
999.1701
1008.4733
3852.6055
3868.9568
3882.8694
3887.1960
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4600
-6.3732
3.4988
8.5294
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-513.4344
-470.3430
-402.9804
29.6891
-37.4847
-80.5071
Report data
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