Title: | /L1 1a-2H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17741 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | C12H12CuN4O4 |
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: | -1180.77988544 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9402 | 5.1777 | -7.6339 | 9.4260 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-126.1236 | -108.2182 | -114.7385 | 4.5086 | 8.5544 | 13.4790 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1180.77988544 | Eh |
Zero-point correction | 0.243418 | Eh |
Thermal correction to Energy | 0.263000 | Eh |
Thermal correction to Enthalpy | 0.263944 | Eh |
Thermal correction to Gibbs Free Energy | 0.194173 | Eh |
Sum of electronic and zero-point Energies | -1180.536467 | Eh |
Sum of electronic and thermal Energies | -1180.516885 | Eh |
Sum of electronic and thermal Enthalpies | -1180.515941 | Eh |
Sum of electronic and thermal Free Energies | -1180.585712 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9402 | 5.1777 | -7.6339 | 9.4260 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-126.1236 | -108.2182 | -114.7385 | 4.5086 | 8.5544 | 13.4790 |