Title: | Co_pbp_1_VAC_HS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198816 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H18CoN6O4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 4 |
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: | -1852.55680978 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0041 | 17.4620 | -0.0059 | 17.4620 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-97.3736 | -151.8188 | -297.2151 | 0.0032 | -13.5610 | 0.0153 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1852.55680978 | Eh |
Zero-point correction | 0.413907 | Eh |
Thermal correction to Energy | 0.445767 | Eh |
Thermal correction to Enthalpy | 0.446711 | Eh |
Thermal correction to Gibbs Free Energy | 0.346855 | Eh |
Sum of electronic and zero-point Energies | -1852.142902 | Eh |
Sum of electronic and thermal Energies | -1852.111043 | Eh |
Sum of electronic and thermal Enthalpies | -1852.110099 | Eh |
Sum of electronic and thermal Free Energies | -1852.209955 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0041 | 17.4620 | -0.0059 | 17.4620 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-97.3736 | -151.8188 | -297.2151 | 0.0032 | -13.5610 | 0.0153 |