GENERAL INFO
| Title: | /Retention/MECP5trans MECP5-Cl-trans-t-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42513 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C45H44ClCuN10O3S |
| 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: | -3569.83247322 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3569.8324732 | Eh |
Spin
S^2
S**2 before annihilation = 2.0316Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.1623 | -6.7734 | 2.3552 | 14.1190 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -354.3218 | -402.8659 | -324.1176 | -16.0523 | 66.8971 | -6.8734 |
Report data
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