GENERAL INFO
| Title: | /Fukui_indices_ py-COMeb |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330586 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mu, Manting |
| Formula: | C7H7NO |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiMethylSulfoxide |
| Eps= 46.826000 | |
| Eps(inf)= 2.007889 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -400.888902839 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -400.8889028 | Eh |
Spin
S^2
S**2 before annihilation = 0.7634Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.0579 | 7.1012 | 0.0624 | 8.1791 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -66.7827 | -63.8786 | -57.4784 | 10.1864 | 0.2121 | -0.1710 |
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