Title: | Ru_3a1_22_OH_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198695 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H22N4O3Ru |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
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: | -1657.05300738 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8914 | 15.6604 | -6.1938 | 16.9466 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-119.8786 | -147.8029 | -216.5519 | -3.2845 | -4.9517 | 16.3152 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1657.05300738 | Eh |
Zero-point correction | 0.452933 | Eh |
Thermal correction to Energy | 0.483157 | Eh |
Thermal correction to Enthalpy | 0.484101 | Eh |
Thermal correction to Gibbs Free Energy | 0.389659 | Eh |
Sum of electronic and zero-point Energies | -1656.600074 | Eh |
Sum of electronic and thermal Energies | -1656.569851 | Eh |
Sum of electronic and thermal Enthalpies | -1656.568906 | Eh |
Sum of electronic and thermal Free Energies | -1656.663348 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8914 | 15.6604 | -6.1938 | 16.9466 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-119.8787 | -147.8029 | -216.5519 | -3.2845 | -4.9517 | 16.3152 |