Title: | cu2-opiv2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66032 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Díaz-Ruiz, Marina |
Formula: | C10H18CuO4 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2333.83897983 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2333.8389798 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0004 | -0.0005 | -0.0544 | 0.0544 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.1958 | -109.6363 | -95.9944 | -0.7546 | 0.0309 | 0.0108 |