Title: | MT_B-1c |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19229 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | C12H10CuN4O4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1179.48229854 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3230 | -3.4137 | 4.7491 | 5.9964 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-130.2267 | -171.3466 | -126.3790 | -17.9293 | -9.3804 | -61.0507 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1179.48229854 | Eh |
Zero-point correction | 0.219126 | Eh |
Thermal correction to Energy | 0.237511 | Eh |
Thermal correction to Enthalpy | 0.238455 | Eh |
Thermal correction to Gibbs Free Energy | 0.172624 | Eh |
Sum of electronic and zero-point Energies | -1179.263172 | Eh |
Sum of electronic and thermal Energies | -1179.244787 | Eh |
Sum of electronic and thermal Enthalpies | -1179.243843 | Eh |
Sum of electronic and thermal Free Energies | -1179.309674 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3230 | -3.4137 | 4.7491 | 5.9964 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-130.2267 | -171.3466 | -126.3790 | -17.9293 | -9.3804 | -61.0507 |