Title: | bp86-Ru-2-H2O-III-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193501 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C 28 H 20 N 6 O 5 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UBP86 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 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: | -1877.69144733 | Eh |
Zero-point correction | 0.430502 | Eh |
Thermal correction to Energy | 0.463734 | Eh |
Thermal correction to Enthalpy | 0.464678 | Eh |
Thermal correction to Gibbs Free Energy | 0.364969 | Eh |
Sum of electronic and zero-point Energies | -1877.260946 | Eh |
Sum of electronic and thermal Energies | -1877.227714 | Eh |
Sum of electronic and thermal Enthalpies | -1877.226769 | Eh |
Sum of electronic and thermal Free Energies | -1877.326478 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.5020 | -5.7962 | 11.2343 | 13.1175 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.2280 | -274.2935 | -173.1181 | -9.0218 | -1.2004 | 5.5390 |