GENERAL INFO
| Title: | step_009_t_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36465 |
| 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: | -26981.8752144 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -26981.8752144 | Eh |
Spin
S^2
S**2 before annihilation = 2.0166Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7441 | 0.3506 | 4.5610 | 4.6346 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -383.3825 | -400.1633 | -411.3906 | 9.6667 | -31.6515 | -2.0588 |
Report data
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