GENERAL INFO
| Title: | Si-4_T1_TripletUVVis |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/331049 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C32H35N3O |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD TD-FC - 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: | -1479.14261944 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1479.1426194 | Eh |
Spin
S^2
S**2 before annihilation = 2.0332Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -39.4275 | -20.3483 | -28.6066 | 52.7913 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 40.8111 | -101.7225 | -59.7019 | 80.3457 | 164.9433 | 50.6564 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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