GENERAL INFO
| Title: | /C6F5_Bpin/PhI/large_basis_sets Cu_Phen_F_C6F5Bpin |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43151 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C20H12BCuF6N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -1851.27956420 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1851.2795642 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.7469 | -6.2946 | -2.4894 | 11.8668 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -342.2522 | -161.5871 | -188.7202 | 47.0314 | 34.8093 | 2.9650 |
Report data
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