GENERAL INFO
| Title: | MECP_t_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36537 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C24H20BBr9CuN7O2SiS |
| 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: | -26981.8944580 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -26981.894458 | Eh |
Spin
S^2
S**2 before annihilation = 2.0101Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8000 | 0.2231 | 6.4262 | 6.6773 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -393.7144 | -401.6512 | -414.6490 | 9.9800 | -30.0337 | -2.6925 |
Report data
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