GENERAL INFO
| Title: | Job21_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/331140 |
| 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: | -1479.17900549 | Eh |
Spin
S^2
S**2 before annihilation = 2.0218Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -40.1068 | -22.5964 | -34.2922 | 57.4030 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 23.8994 | -95.1509 | -25.6641 | 97.8192 | 173.2044 | 66.9917 |
Report data
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