GENERAL INFO
| Title: | Si-TS1_IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/331067 |
| 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: |
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: | -1479.14042191 | Eh |
Spin
S^2
S**2 before annihilation = 2.0294Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.7396 | -1.8992 | -9.9517 | 15.5068 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -127.4723 | -143.3441 | -133.9472 | 2.1202 | 48.0492 | -12.2930 |
Report data
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