GENERAL INFO
| Title: | TS4-5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66025 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C21H26CuN3O4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -2922.24737207 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2922.2473721 | Eh |
Spin
S^2
S**2 before annihilation = 2.0334Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9863 | 0.1742 | -2.9776 | 3.5836 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -160.2790 | -170.4795 | -191.3593 | 27.4259 | -1.7161 | -10.8690 |
Report data
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