Title: | TS-H6PtW6O24(4e_4H) |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194091 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | H10O24PtW6 |
Calculation type: | Geometry optimization TS |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.81787444 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5527 | 10.5354 | 1.3349 | 10.9221 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-440.3213 | -406.4632 | -368.8428 | 20.8373 | -5.2501 | -74.1993 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.81787444 | Eh |
Zero-point correction | 0.187402 | Eh |
Thermal correction to Energy | 0.228459 | Eh |
Thermal correction to Enthalpy | 0.229404 | Eh |
Thermal correction to Gibbs Free Energy | 0.114440 | Eh |
Sum of electronic and zero-point Energies | -2337.630472 | Eh |
Sum of electronic and thermal Energies | -2337.589415 | Eh |
Sum of electronic and thermal Enthalpies | -2337.588471 | Eh |
Sum of electronic and thermal Free Energies | -2337.703434 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5527 | 10.5354 | 1.3349 | 10.9221 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-440.3213 | -406.4632 | -368.8429 | 20.8373 | -5.2501 | -74.1993 |