GENERAL INFO
| Title: | MECP-triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65979 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C26H36CuN3O6 |
| 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: | -3269.44775060 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3269.4477506 | Eh |
Spin
S^2
S**2 before annihilation = 2.0157Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3207 | -2.8655 | -7.4777 | 9.0992 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -226.7780 | -180.2557 | -231.7843 | -17.8224 | 17.2935 | 1.8293 |
Report data
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