GENERAL INFO
| Title: | /Fukui_indices_ py-7ring-pyMeb |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330611 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mu, Manting |
| Formula: | C15H14N4O |
| 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: | -874.058027142 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -874.0580271 | Eh |
Spin
S^2
S**2 before annihilation = 0.7744Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.3992 | 6.3781 | 1.5649 | 9.1694 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.7559 | -148.9770 | -119.8712 | 2.3904 | -5.5699 | 4.6925 |
Report data
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