GENERAL INFO
| Title: | /C6F5_Bpin/PhI/large_basis_sets Cu_C6F5_cation |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53680 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C18H8CuF5N2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1497.09703149 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1497.0970315 | Eh |
Spin
S^2
S**2 before annihilation = 0.7535Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -35.0379 | -8.2007 | 1.7533 | 36.0275 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 135.6597 | -147.2192 | -161.7452 | 89.3163 | -0.8833 | 3.2713 |
Report data
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