Title: | Ru-3-OOH-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193590 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C 24 H 21 N 4 O 6 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
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: | -1691.65585877 | Eh |
Zero-point correction | 0.418671 | Eh |
Thermal correction to Energy | 0.450991 | Eh |
Thermal correction to Enthalpy | 0.451936 | Eh |
Thermal correction to Gibbs Free Energy | 0.352681 | Eh |
Sum of electronic and zero-point Energies | -1691.237188 | Eh |
Sum of electronic and thermal Energies | -1691.204867 | Eh |
Sum of electronic and thermal Enthalpies | -1691.203923 | Eh |
Sum of electronic and thermal Free Energies | -1691.303178 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1632 | 9.1619 | 22.0090 | 24.0488 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.6728 | -262.4661 | -190.8249 | 11.3340 | -2.0381 | -0.0109 |