Title: | C-3_triplet_(Cu-N2O2) |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23742 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Ortuño, Manuel |
Formula: | C19H22BCuF4N8O8 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2398.99087987 | Eh |
Zero-point correction | 0.430460 | Eh |
Thermal correction to Energy | 0.474409 | Eh |
Thermal correction to Enthalpy | 0.475354 | Eh |
Thermal correction to Gibbs Free Energy | 0.349687 | Eh |
Sum of electronic and zero-point Energies | -2398.560420 | Eh |
Sum of electronic and thermal Energies | -2398.516471 | Eh |
Sum of electronic and thermal Enthalpies | -2398.515526 | Eh |
Sum of electronic and thermal Free Energies | -2398.641193 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.1279 | -5.0855 | 7.6528 | 12.2675 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-255.0305 | -226.1895 | -253.7697 | 0.0812 | 10.5774 | 10.9733 |