GENERAL INFO
| Title: | /Cu/BS2/NHC_CF3 B2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68909 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C11H10BCuF6N2O3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3025.67300113 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3025.6730011 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.5149 | -3.2870 | -10.2377 | 15.0392 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -296.5671 | -133.2403 | -117.2597 | 16.9276 | 59.3853 | 14.0359 |
Report data
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