Title: | CO-opt-benzene |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215775 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Peñas-Defrutos, Marconi N. |
Formula: | C48H44FeN4O |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2272.75255402 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1058 | 3.0693 | 0.2863 | 3.0844 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-278.8304 | -282.1469 | -326.4174 | -0.5772 | -0.1329 | -10.8815 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2272.75255402 | Eh |
Zero-point correction | 0.807956 | Eh |
Thermal correction to Energy | 0.856890 | Eh |
Thermal correction to Enthalpy | 0.857834 | Eh |
Thermal correction to Gibbs Free Energy | 0.726847 | Eh |
Sum of electronic and zero-point Energies | -2271.944598 | Eh |
Sum of electronic and thermal Energies | -2271.895664 | Eh |
Sum of electronic and thermal Enthalpies | -2271.894720 | Eh |
Sum of electronic and thermal Free Energies | -2272.025707 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1058 | 3.0693 | 0.2863 | 3.0844 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-278.8304 | -282.1469 | -326.4174 | -0.5772 | -0.1329 | -10.8815 |