Title: | /L4 1d |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17751 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | C14H16CuN4O8 |
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: | -1560.46221970 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.7504 | 4.4448 | 4.3054 | 13.2802 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-221.8361 | -246.3468 | -205.7568 | -6.6740 | -3.5995 | -45.0976 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1560.46221970 | Eh |
Zero-point correction | 0.307514 | Eh |
Thermal correction to Energy | 0.336458 | Eh |
Thermal correction to Enthalpy | 0.337403 | Eh |
Thermal correction to Gibbs Free Energy | 0.248051 | Eh |
Sum of electronic and zero-point Energies | -1560.154705 | Eh |
Sum of electronic and thermal Energies | -1560.125761 | Eh |
Sum of electronic and thermal Enthalpies | -1560.124817 | Eh |
Sum of electronic and thermal Free Energies | -1560.214169 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.7504 | 4.4447 | 4.3054 | 13.2802 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-221.8361 | -246.3468 | -205.7568 | -6.6740 | -3.5995 | -45.0975 |