Title: | /3Fe/Eoh_oh/LS 3Fe_OH-OH-LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194528 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C20H28FeN4O2 |
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: | -1271.72491083 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5825 | -4.8495 | 4.7577 | 6.9755 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-68.8746 | -125.4225 | -135.8996 | 6.4744 | -1.3936 | 12.6242 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1271.72491083 | Eh |
Zero-point correction | 0.470667 | Eh |
Thermal correction to Energy | 0.494308 | Eh |
Thermal correction to Enthalpy | 0.495253 | Eh |
Thermal correction to Gibbs Free Energy | 0.419897 | Eh |
Sum of electronic and zero-point Energies | -1271.254244 | Eh |
Sum of electronic and thermal Energies | -1271.230602 | Eh |
Sum of electronic and thermal Enthalpies | -1271.229658 | Eh |
Sum of electronic and thermal Free Energies | -1271.305014 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5825 | -4.8495 | 4.7577 | 6.9755 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-68.8745 | -125.4225 | -135.8996 | 6.4744 | -1.3936 | 12.6242 |