Title: | /1Fe_E_Cl/E_h2o_o_v 1Fe_O5-axial_E-Cl |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194460 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C14H25ClFeN4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 3 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: | -1501.20678271 | Eh |
X | Y | Z | Total |
---|---|---|---|
13.1171 | -4.4207 | 1.7144 | 13.9478 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.3697 | -86.4767 | -96.6917 | -5.9691 | -0.0229 | 8.6189 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.20678271 | Eh |
Zero-point correction | 0.407029 | Eh |
Thermal correction to Energy | 0.427692 | Eh |
Thermal correction to Enthalpy | 0.428637 | Eh |
Thermal correction to Gibbs Free Energy | 0.359695 | Eh |
Sum of electronic and zero-point Energies | -1500.799754 | Eh |
Sum of electronic and thermal Energies | -1500.779090 | Eh |
Sum of electronic and thermal Enthalpies | -1500.778146 | Eh |
Sum of electronic and thermal Free Energies | -1500.847088 | Eh |
X | Y | Z | Total |
---|---|---|---|
13.1171 | -4.4207 | 1.7144 | 13.9478 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.3696 | -86.4767 | -96.6917 | -5.9691 | -0.0229 | 8.6189 |