Title: | /L3 1e |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17758 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | C13H14CuN4O7 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 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: | -1445.96030917 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.0319 | 5.7890 | 4.0549 | 9.9701 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-186.0144 | -276.3082 | -203.3243 | -30.3604 | -15.5897 | -56.8453 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1445.96030917 | Eh |
Zero-point correction | 0.277599 | Eh |
Thermal correction to Energy | 0.303592 | Eh |
Thermal correction to Enthalpy | 0.304536 | Eh |
Thermal correction to Gibbs Free Energy | 0.220553 | Eh |
Sum of electronic and zero-point Energies | -1445.682710 | Eh |
Sum of electronic and thermal Energies | -1445.656717 | Eh |
Sum of electronic and thermal Enthalpies | -1445.655773 | Eh |
Sum of electronic and thermal Free Energies | -1445.739756 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.0319 | 5.7890 | 4.0549 | 9.9701 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-186.0144 | -276.3082 | -203.3243 | -30.3604 | -15.5897 | -56.8453 |