GENERAL INFO
| Title: | bi_cat_noneq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/121347 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Apaloo-Messan, Edmond |
| Formula: | C15H15N2 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -690.077170411 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -690.0771704 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -40.6390 | 4.5172 | 0.3643 | 40.8909 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 274.0028 | -49.1686 | -97.3476 | -36.6375 | 4.3884 | 0.2299 |
Report data
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