Title: | H6PtW6O24(4e_4H-Pt) |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194130 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | H10O24PtW6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.82414427 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.0231 | -0.3020 | 5.3539 | 7.3476 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-465.7537 | -451.7923 | -306.4263 | -12.7235 | -16.1605 | 0.2017 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.82414427 | Eh |
Zero-point correction | 0.193036 | Eh |
Thermal correction to Energy | 0.235238 | Eh |
Thermal correction to Enthalpy | 0.236182 | Eh |
Thermal correction to Gibbs Free Energy | 0.117753 | Eh |
Sum of electronic and zero-point Energies | -2337.631109 | Eh |
Sum of electronic and thermal Energies | -2337.588907 | Eh |
Sum of electronic and thermal Enthalpies | -2337.587962 | Eh |
Sum of electronic and thermal Free Energies | -2337.706391 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.0231 | -0.3020 | 5.3539 | 7.3476 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-465.7537 | -451.7923 | -306.4263 | -12.7235 | -16.1605 | 0.2017 |