GENERAL INFO
| Title: | /R_PhBpin/large_basis_sets mCN-PhBpin |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43367 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C9H8BNO2 |
| 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: | -578.101470846 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -578.1014708 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1975 | 2.9866 | -7.2544 | 7.9360 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -73.3411 | -58.1160 | -114.6721 | 2.0210 | 2.1237 | 10.0912 |
Report data
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