Title: | /1Fe/E_oh_o_v 1Fe_concerted-axial |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194421 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C14H25FeN4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 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: | -1041.19189727 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2067 | 4.2212 | 9.0778 | 10.0837 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.6664 | -88.9032 | -115.5567 | -0.8055 | -2.9004 | -2.8609 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1041.19189727 | Eh |
Zero-point correction | 0.402794 | Eh |
Thermal correction to Energy | 0.421952 | Eh |
Thermal correction to Enthalpy | 0.422897 | Eh |
Thermal correction to Gibbs Free Energy | 0.357599 | Eh |
Sum of electronic and zero-point Energies | -1040.789103 | Eh |
Sum of electronic and thermal Energies | -1040.769945 | Eh |
Sum of electronic and thermal Enthalpies | -1040.769001 | Eh |
Sum of electronic and thermal Free Energies | -1040.834298 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2067 | 4.2213 | 9.0778 | 10.0837 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.6664 | -88.9032 | -115.5567 | -0.8055 | -2.9004 | -2.8609 |