GENERAL INFO
| Title: | /Beta-Hydride_Elimination 12 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17783 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C43H59IN3NiO |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetone |
| Eps= 20.493000 | |
| Eps(inf)= 1.846337 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2095.24971085 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2095.2497108 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.6207 | -13.4472 | -10.6287 | 21.8934 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -353.3151 | -361.1732 | -343.8428 | 26.3161 | 20.2338 | -6.4875 |
Report data
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