GENERAL INFO
| Title: | /MECP/MECP5/Cl SP-MECP5-Cl-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42520 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C44H42ClCuN10O3S |
| 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3530.49218725 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3530.4921872 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.2962 | -9.6202 | -6.2347 | 12.6281 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -313.2355 | -378.7919 | -264.9725 | -9.8304 | 38.9227 | 4.4850 |
Report data
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