Title: | VI4 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13310 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C16H22CuN4O |
Calculation type: | Geometry optimization Minimum |
Method(s): | UBP86 - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 3 |
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: | -1114.53756269 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.8873 | -12.1405 | 0.2728 | 13.9607 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.3169 | -50.7714 | -106.1638 | -18.7399 | 2.9352 | -18.3566 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1114.53756269 | Eh |
Zero-point correction | 0.351371 | Eh |
Thermal correction to Energy | 0.376070 | Eh |
Thermal correction to Enthalpy | 0.377014 | Eh |
Thermal correction to Gibbs Free Energy | 0.295562 | Eh |
Sum of electronic and zero-point Energies | -1114.186192 | Eh |
Sum of electronic and thermal Energies | -1114.161493 | Eh |
Sum of electronic and thermal Enthalpies | -1114.160548 | Eh |
Sum of electronic and thermal Free Energies | -1114.242001 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.8874 | -12.1405 | 0.2728 | 13.9607 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.3169 | -50.7714 | -106.1638 | -18.7399 | 2.9352 | -18.3566 |