GENERAL INFO
| Title: | cu2-pic |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65987 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C17H18CuN2O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -2634.97732039 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2634.9773204 | Eh |
Spin
S^2
S**2 before annihilation = 0.7526Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7848 | -8.3341 | -0.2461 | 9.1566 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.7330 | -115.0630 | -142.0197 | 17.5684 | -3.0977 | -1.0951 |
Report data
This HTML file
