GENERAL INFO
| Title: | cu1-opiv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65992 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C5H9CuO2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1987.23899426 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1987.2389943 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.4632 | -2.2702 | 0.0711 | 6.8506 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -32.1578 | -64.4029 | -55.6746 | -1.1068 | -0.0415 | 0.0028 |
Report data
This HTML file
