GENERAL INFO
| Title: | Re-TS2_opt_part1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/331641 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C32H35N3O |
| Calculation type: | Single point Structure |
| Method(s): | - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
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: | -1479.17844253 | Eh |
Spin
S^2
S**2 before annihilation = 0.8824Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -44.2874 | -22.2479 | -31.1758 | 58.5514 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 55.6756 | -92.1952 | -69.5537 | 81.5842 | 153.2069 | 59.8556 |
Report data
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