GENERAL INFO
| Title: | Aryl_radical |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17774 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C8H8NO |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -439.727462326 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -439.7274623 | Eh |
Spin
S^2
S**2 before annihilation = 0.7575Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.1499 | 3.5063 | 0.2421 | 5.4383 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.2020 | -70.7283 | -55.1409 | -22.0874 | 5.5678 | -0.6510 |
Report data
This HTML file
