Title: | /L3 1d |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17755 |
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: | -1445.93474431 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.1791 | 7.8024 | 5.2797 | 14.6193 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-210.4141 | -251.1262 | -183.3077 | -6.6341 | -2.5763 | -47.6962 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1445.93474431 | Eh |
Zero-point correction | 0.274257 | Eh |
Thermal correction to Energy | 0.300931 | Eh |
Thermal correction to Enthalpy | 0.301875 | Eh |
Thermal correction to Gibbs Free Energy | 0.216662 | Eh |
Sum of electronic and zero-point Energies | -1445.660487 | Eh |
Sum of electronic and thermal Energies | -1445.633814 | Eh |
Sum of electronic and thermal Enthalpies | -1445.632869 | Eh |
Sum of electronic and thermal Free Energies | -1445.718082 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.1791 | 7.8024 | 5.2797 | 14.6193 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-210.4141 | -251.1262 | -183.3077 | -6.6341 | -2.5763 | -47.6962 |