GENERAL INFO
| Title: | /MECP/MECP5/Cl SP-MECP5-Cl-3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42519 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C44H42ClCuN10O3S |
| 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3530.49776496 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3530.497765 | Eh |
Spin
S^2
S**2 before annihilation = 2.0307Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.5373 | -8.7212 | 1.7756 | 11.6628 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -355.9419 | -387.9907 | -317.0750 | -37.1140 | 65.1392 | -1.3185 |
Report data
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