GENERAL INFO
| Title: | /MECP/MECP5/Cat SP-MECP5-+-3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42516 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C44H42CuN10O3S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -3070.07242034 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3070.0724203 | Eh |
Spin
S^2
S**2 before annihilation = 2.0311Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.2515 | -2.0357 | 0.2641 | 8.5030 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -284.0676 | -310.9001 | -291.7393 | 5.1806 | 49.3372 | -16.1140 |
Report data
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