Title: | NCMe-SCN-doublet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27226 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | C24H27FeN7S |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 2 |
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: | -1835.84961405 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1968 | -10.8777 | 2.5930 | 11.2464 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-146.4649 | -215.6044 | -205.2697 | -7.1423 | 14.6379 | 23.6719 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1835.84961405 | Eh |
Zero-point correction | 0.486876 | Eh |
Thermal correction to Energy | 0.517241 | Eh |
Thermal correction to Enthalpy | 0.518185 | Eh |
Thermal correction to Gibbs Free Energy | 0.424721 | Eh |
Sum of electronic and zero-point Energies | -1835.362738 | Eh |
Sum of electronic and thermal Energies | -1835.332373 | Eh |
Sum of electronic and thermal Enthalpies | -1835.331429 | Eh |
Sum of electronic and thermal Free Energies | -1835.424893 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1968 | -10.8777 | 2.5930 | 11.2464 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-146.4649 | -215.6044 | -205.2697 | -7.1423 | 14.6379 | 23.6719 |