Title: | 12-CuII-CuII |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9231 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 20 H 22 Cl 2 Cu 2 O 8 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB97D - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | o-Xylene |
Eps= 2.545400 | |
Eps(inf)= 2.266530 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2690.18282585 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.5555 | 1.7053 | -0.3662 | 6.7836 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.0306 | -195.2725 | -227.2850 | -8.9966 | -14.5348 | -5.0048 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2690.18282585 | Eh |
Zero-point correction | 0.386885 | Eh |
Thermal correction to Energy | 0.424147 | Eh |
Thermal correction to Enthalpy | 0.425091 | Eh |
Thermal correction to Gibbs Free Energy | 0.316214 | Eh |
Sum of electronic and zero-point Energies | -2689.795941 | Eh |
Sum of electronic and thermal Energies | -2689.758679 | Eh |
Sum of electronic and thermal Enthalpies | -2689.757734 | Eh |
Sum of electronic and thermal Free Energies | -2689.866612 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.5556 | 1.7053 | -0.3662 | 6.7837 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.0304 | -195.2725 | -227.2850 | -8.9967 | -14.5347 | -5.0048 |