Title: | PMe3-opt-benzene |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215773 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Peñas-Defrutos, Marconi N. |
Formula: | C50H53FeN4P |
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: | -2620.52251722 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0884 | 1.6431 | -5.1567 | 5.4128 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-311.8093 | -313.3022 | -333.8593 | 0.6296 | -0.2492 | -5.1238 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2620.52251722 | Eh |
Zero-point correction | 0.916322 | Eh |
Thermal correction to Energy | 0.970166 | Eh |
Thermal correction to Enthalpy | 0.971110 | Eh |
Thermal correction to Gibbs Free Energy | 0.830770 | Eh |
Sum of electronic and zero-point Energies | -2619.606195 | Eh |
Sum of electronic and thermal Energies | -2619.552351 | Eh |
Sum of electronic and thermal Enthalpies | -2619.551407 | Eh |
Sum of electronic and thermal Free Energies | -2619.691747 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0884 | 1.6431 | -5.1567 | 5.4128 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-311.8093 | -313.3021 | -333.8592 | 0.6297 | -0.2492 | -5.1237 |