GENERAL INFO
| Title: | /reactants/bigbasis PhCN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337238 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jesus, Jover |
| Formula: | C7H5N |
| 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 | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -324.647900613 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -324.6479006 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2334 | 3.0328 | 4.5412 | 5.4658 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -40.9924 | -1.3632 | 2.2745 | 23.1362 | 42.1497 | 46.6889 |
Report data
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