GENERAL INFO
| Title: | /MECP/MECP5/Cat SP-MECP5-+-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42517 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C44H42CuN10O3S |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -3070.06788222 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3070.0678822 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.7966 | 6.8730 | -7.0160 | 12.5399 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -284.8781 | -305.1840 | -246.9541 | -0.1968 | 34.7667 | -27.1692 |
Report data
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