Title: | TS-3e-3H |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194133 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | H9O24PtW6 |
Calculation type: | Geometry optimization TS |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.21884799 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.8355 | 1.7851 | -1.1827 | 8.1229 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-446.4671 | -417.1177 | -363.7807 | 7.8978 | -13.9349 | -76.8475 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.21884799 | Eh |
Zero-point correction | 0.179163 | Eh |
Thermal correction to Energy | 0.218792 | Eh |
Thermal correction to Enthalpy | 0.219737 | Eh |
Thermal correction to Gibbs Free Energy | 0.108488 | Eh |
Sum of electronic and zero-point Energies | -2337.039685 | Eh |
Sum of electronic and thermal Energies | -2337.000056 | Eh |
Sum of electronic and thermal Enthalpies | -2336.999111 | Eh |
Sum of electronic and thermal Free Energies | -2337.110360 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.8355 | 1.7851 | -1.1827 | 8.1229 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-446.4669 | -417.1176 | -363.7806 | 7.8978 | -13.9348 | -76.8475 |