Title: | /1Fe/E_h2o_o_iv/LS 1Fe_O-LS-axial |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194426 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C14H26FeN4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 3 |
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: | -1041.85055122 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1089 | 6.1257 | 4.4211 | 8.1692 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.9787 | -91.7746 | -103.2687 | -3.5506 | 2.2937 | -9.1490 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1041.85055122 | Eh |
Zero-point correction | 0.415609 | Eh |
Thermal correction to Energy | 0.435296 | Eh |
Thermal correction to Enthalpy | 0.436240 | Eh |
Thermal correction to Gibbs Free Energy | 0.370233 | Eh |
Sum of electronic and zero-point Energies | -1041.434942 | Eh |
Sum of electronic and thermal Energies | -1041.415256 | Eh |
Sum of electronic and thermal Enthalpies | -1041.414311 | Eh |
Sum of electronic and thermal Free Energies | -1041.480319 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1089 | 6.1258 | 4.4211 | 8.1692 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.9787 | -91.7746 | -103.2687 | -3.5506 | 2.2937 | -9.1490 |