GENERAL INFO
| Title: | step_016_t_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36458 |
| 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: | -26981.8895993 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -26981.8895993 | Eh |
Spin
S^2
S**2 before annihilation = 2.0101Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1253 | 0.3924 | 5.6358 | 6.0360 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -394.4346 | -402.6045 | -408.9279 | 9.8263 | -34.0059 | -3.7421 |
Report data
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