GENERAL INFO
| Title: | /R_PhBpin/large_basis_sets mmOMe-PhBpin |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43358 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C10H13BO4 |
| 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: | -714.953666197 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -714.9536662 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1512 | -1.5117 | 0.7180 | 1.6804 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.2821 | -46.0246 | -81.1927 | 5.5174 | -4.5469 | -22.0210 |
Report data
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