Title: | 6_6_b |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13720 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 20 H 22 Fe 1 N 5 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 6 |
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: | -1247.80114786 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4042 | 2.4742 | 3.5844 | 4.5762 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.1803 | -139.4527 | -95.2658 | 4.1251 | 15.7745 | 7.4796 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1247.80114786 | Eh |
Zero-point correction | 0.400370 | Eh |
Thermal correction to Energy | 0.423698 | Eh |
Thermal correction to Enthalpy | 0.424642 | Eh |
Thermal correction to Gibbs Free Energy | 0.346060 | Eh |
Sum of electronic and zero-point Energies | -1247.400778 | Eh |
Sum of electronic and thermal Energies | -1247.377450 | Eh |
Sum of electronic and thermal Enthalpies | -1247.376506 | Eh |
Sum of electronic and thermal Free Energies | -1247.455088 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4042 | 2.4742 | 3.5844 | 4.5762 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.1803 | -139.4527 | -95.2658 | 4.1251 | 15.7745 | 7.4796 |