Title: | Co_3a1_4_OH_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198832 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C33H26CoN5O |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 1 |
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: | -1767.20147801 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9065 | -4.6796 | 7.5526 | 9.0871 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-124.1288 | -118.9866 | -169.7687 | -0.0397 | -2.9502 | -1.2167 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1767.20147801 | Eh |
Zero-point correction | 0.523116 | Eh |
Thermal correction to Energy | 0.554458 | Eh |
Thermal correction to Enthalpy | 0.555403 | Eh |
Thermal correction to Gibbs Free Energy | 0.461082 | Eh |
Sum of electronic and zero-point Energies | -1766.678362 | Eh |
Sum of electronic and thermal Energies | -1766.647020 | Eh |
Sum of electronic and thermal Enthalpies | -1766.646075 | Eh |
Sum of electronic and thermal Free Energies | -1766.740396 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9065 | -4.6796 | 7.5526 | 9.0871 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-124.1290 | -118.9868 | -169.7688 | -0.0397 | -2.9502 | -1.2167 |