GENERAL INFO
Title:
H2PtW6O24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194106
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
H2O24PtW6
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:
-6 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:
-2333.61813970
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5497
-5.1390
3.2755
7.0526
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-563.8046
-516.4744
-453.4953
27.6129
-47.8268
-94.1630
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2333.61813970
Eh
Zero-point correction
0.104915
Eh
Thermal correction to Energy
0.141825
Eh
Thermal correction to Enthalpy
0.142769
Eh
Thermal correction to Gibbs Free Energy
0.037191
Eh
Sum of electronic and zero-point Energies
-2333.513225
Eh
Sum of electronic and thermal Energies
-2333.476314
Eh
Sum of electronic and thermal Enthalpies
-2333.475370
Eh
Sum of electronic and thermal Free Energies
-2333.580948
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.5218
42.7657
50.6203
69.9340
77.2236
77.8306
84.4694
88.3698
101.9579
110.5946
111.6634
119.3791
137.4754
138.8395
143.6310
147.0854
162.3241
169.9243
177.1571
179.0522
182.5490
188.2014
191.6466
195.5255
202.0606
205.0333
206.6920
212.8908
219.3345
231.9489
233.0388
234.1170
239.5655
240.9494
248.6680
314.4102
315.1353
321.3079
323.2171
331.5295
333.8743
337.1060
338.3219
342.6885
348.7864
353.2987
354.4257
354.5342
361.2568
363.2976
368.8196
405.1377
407.7284
432.7357
434.3488
456.8247
478.2210
500.3353
508.7500
512.9448
518.1692
525.0645
529.2143
544.4143
562.7186
566.7561
568.0713
575.1863
604.8266
607.6570
625.9340
637.2160
643.9899
654.7409
712.7243
728.1364
748.3701
811.0407
835.5437
892.9754
896.4930
901.1524
904.8078
905.2533
908.3719
946.6046
951.4058
960.7342
962.8353
965.8804
975.1411
3908.8837
3913.9426
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5497
-5.1390
3.2755
7.0526
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-563.8045
-516.4744
-453.4953
27.6130
-47.8268
-94.1630
Report data
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