GENERAL INFO
| Title: | /R_PhBpin/large_basis_sets mNO2-PhBpin |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43355 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C8H8BNO4 |
| 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: | -690.399984358 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -690.3999844 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2895 | 3.0801 | -7.3057 | 8.0327 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.0804 | -67.1082 | -114.9425 | 1.4383 | 2.3436 | 9.5261 |
Report data
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