Title: | /1Co/E_h2o_o_iv/LS 1Co_O-LS-axial |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194556 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C14H26CoN4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 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: | -1063.44169304 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.2144 | 6.4973 | 4.2348 | 8.3952 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.7908 | -92.9511 | -101.0318 | -3.2395 | 1.8314 | -10.3977 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1063.44169304 | Eh |
Zero-point correction | 0.414796 | Eh |
Thermal correction to Energy | 0.434608 | Eh |
Thermal correction to Enthalpy | 0.435552 | Eh |
Thermal correction to Gibbs Free Energy | 0.369789 | Eh |
Sum of electronic and zero-point Energies | -1063.026897 | Eh |
Sum of electronic and thermal Energies | -1063.007085 | Eh |
Sum of electronic and thermal Enthalpies | -1063.006141 | Eh |
Sum of electronic and thermal Free Energies | -1063.071904 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.2144 | 6.4973 | 4.2348 | 8.3952 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.7908 | -92.9511 | -101.0318 | -3.2395 | 1.8315 | -10.3977 |