GENERAL INFO
| Title: | TS5-6 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66023 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C21H26CuN3O4 |
| 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: | -2922.24823572 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2922.2482357 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5491 | 0.9928 | -0.4982 | 2.7806 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -156.6261 | -162.7988 | -186.7277 | 24.3700 | -8.8717 | -8.7610 |
Report data
This HTML file
