Title: | //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ VAC//tpssh_molsimps/Ru_41a_3_/VAC LS Ru_41a_3_VAC_LS-cartesian |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197048 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H17N5Ru |
Calculation type: | Geometry optimization TS |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
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: | -1330.76314852 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0035 | 0.0006 | 5.2484 | 5.2484 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-160.5550 | -171.7506 | -175.6717 | -0.0257 | -0.0084 | -0.0137 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1330.76314852 | Eh |
Zero-point correction | 0.365239 | Eh |
Thermal correction to Energy | 0.387677 | Eh |
Thermal correction to Enthalpy | 0.388621 | Eh |
Thermal correction to Gibbs Free Energy | 0.315274 | Eh |
Sum of electronic and zero-point Energies | -1330.397910 | Eh |
Sum of electronic and thermal Energies | -1330.375471 | Eh |
Sum of electronic and thermal Enthalpies | -1330.374527 | Eh |
Sum of electronic and thermal Free Energies | -1330.447875 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0034 | 0.0006 | 5.2484 | 5.2484 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-160.5551 | -171.7506 | -175.6718 | -0.0257 | -0.0084 | -0.0137 |