Title: | /1Co/E_oh_h2o_iii 1Co_h2o_oh_III-LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194562 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C14H27CoN4O2 |
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: | -1064.11472477 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5308 | -1.7977 | 4.9031 | 5.8032 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.4006 | -87.7006 | -108.5469 | -5.3883 | 1.5772 | 8.8247 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1064.11472477 | Eh |
Zero-point correction | 0.425861 | Eh |
Thermal correction to Energy | 0.446162 | Eh |
Thermal correction to Enthalpy | 0.447106 | Eh |
Thermal correction to Gibbs Free Energy | 0.380729 | Eh |
Sum of electronic and zero-point Energies | -1063.688863 | Eh |
Sum of electronic and thermal Energies | -1063.668563 | Eh |
Sum of electronic and thermal Enthalpies | -1063.667619 | Eh |
Sum of electronic and thermal Free Energies | -1063.733996 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5308 | -1.7977 | 4.9031 | 5.8032 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.4007 | -87.7006 | -108.5469 | -5.3883 | 1.5772 | 8.8247 |