Title: | Ru-1-OH-freq-dispb |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193636 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C 30 H 21 N 4 O 5 Ru 1 |
Calculation type: | Geometry optimization Minimum |
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: | -1845.17958436 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8157 | 10.7956 | 16.2718 | 19.6116 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-147.8130 | -285.4403 | -193.8475 | 17.9289 | 2.6269 | 17.1339 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1845.17958436 | Eh |
Zero-point correction | 0.453645 | Eh |
Thermal correction to Energy | 0.486831 | Eh |
Thermal correction to Enthalpy | 0.487775 | Eh |
Thermal correction to Gibbs Free Energy | 0.386287 | Eh |
Sum of electronic and zero-point Energies | -1844.725940 | Eh |
Sum of electronic and thermal Energies | -1844.692753 | Eh |
Sum of electronic and thermal Enthalpies | -1844.691809 | Eh |
Sum of electronic and thermal Free Energies | -1844.793297 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8157 | 10.7956 | 16.2718 | 19.6116 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-147.8131 | -285.4403 | -193.8475 | 17.9289 | 2.6269 | 17.1339 |