Title: | H6PtW6O24(4e_4H-O) |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194131 |
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: | -2337.81974956 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7719 | 6.1493 | -4.7423 | 8.2455 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-444.3434 | -476.5713 | -305.7532 | -5.8568 | 0.3262 | 0.7786 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.81974956 | Eh |
Zero-point correction | 0.194657 | Eh |
Thermal correction to Energy | 0.237647 | Eh |
Thermal correction to Enthalpy | 0.238591 | Eh |
Thermal correction to Gibbs Free Energy | 0.117873 | Eh |
Sum of electronic and zero-point Energies | -2337.625093 | Eh |
Sum of electronic and thermal Energies | -2337.582102 | Eh |
Sum of electronic and thermal Enthalpies | -2337.581158 | Eh |
Sum of electronic and thermal Free Energies | -2337.701877 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7719 | 6.1493 | -4.7423 | 8.2455 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-444.3434 | -476.5712 | -305.7532 | -5.8568 | 0.3262 | 0.7786 |