GENERAL INFO
| Title: | cu3-opiv2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65986 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C10H18CuO4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
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: | -2333.54419851 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2333.5441985 | Eh |
Spin
S^2
S**2 before annihilation = 2.0134Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0206 | -0.0033 | -0.1455 | 0.1470 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -30.3999 | -100.7227 | -89.8319 | -1.2611 | 0.0439 | 0.0080 |
Report data
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