Title: | TS2_4 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13754 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 21 H 24 Fe 1 N 5 O 2 |
Calculation type: | Geometry optimization TS |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 298.150 K |
Pressure | 1.00000 1.00000 atm |
Charge / Multiplicity: | 2 4 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1362.20939174 | Eh |
Zero-point correction | 0.436797 | Eh |
Thermal correction to Energy | 0.461283 | Eh |
Thermal correction to Enthalpy | 0.462227 | Eh |
Thermal correction to Gibbs Free Energy | 0.382253 | Eh |
Sum of electronic and zero-point Energies | -1361.772595 | Eh |
Sum of electronic and thermal Energies | -1361.748109 | Eh |
Sum of electronic and thermal Enthalpies | -1361.747165 | Eh |
Sum of electronic and thermal Free Energies | -1361.827139 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.1901 | 0.8012 | -1.1836 | 12.2736 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-153.9235 | -87.7178 | -101.1094 | -3.8714 | 2.1414 | -3.6981 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1362.20939174 | Eh |
Zero-point correction | 0.436797 | Eh |
Thermal correction to Energy | 0.461283 | Eh |
Thermal correction to Enthalpy | 0.462227 | Eh |
Thermal correction to Gibbs Free Energy | 0.382253 | Eh |
Sum of electronic and zero-point Energies | -1361.772595 | Eh |
Sum of electronic and thermal Energies | -1361.748109 | Eh |
Sum of electronic and thermal Enthalpies | -1361.747165 | Eh |
Sum of electronic and thermal Free Energies | -1361.827139 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.1901 | 0.8012 | -1.1836 | 12.2736 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-153.9235 | -87.7178 | -101.1094 | -3.8714 | 2.1414 | -3.6981 |