Title: | //tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 oxo5 Ru_31a_27_O5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197233 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C20H14N4O5Ru |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 4 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1459.55328393 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5884 | 11.1459 | 0.3638 | 11.7150 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.4304 | -146.5968 | -209.8812 | -4.5002 | 11.8056 | 0.5192 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1459.55328393 | Eh |
Zero-point correction | 0.315343 | Eh |
Thermal correction to Energy | 0.340405 | Eh |
Thermal correction to Enthalpy | 0.341349 | Eh |
Thermal correction to Gibbs Free Energy | 0.257863 | Eh |
Sum of electronic and zero-point Energies | -1459.237941 | Eh |
Sum of electronic and thermal Energies | -1459.212879 | Eh |
Sum of electronic and thermal Enthalpies | -1459.211935 | Eh |
Sum of electronic and thermal Free Energies | -1459.295421 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5884 | 11.1459 | 0.3638 | 11.7150 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.4305 | -146.5968 | -209.8812 | -4.5002 | 11.8055 | 0.5192 |