GENERAL INFO
| Title: | Job46_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/331086 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C32H35N3O |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1479.17905095 | Eh |
Spin
S^2
S**2 before annihilation = 2.0219Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -40.0963 | -22.5896 | -34.2576 | 57.3723 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 23.8148 | -95.2519 | -25.5836 | 97.7758 | 173.2586 | 66.9881 |
Report data
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