GENERAL INFO
| Title: | uvvisfrag1_radb3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93089 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C28H31N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | td b3lyp nosymm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Ethanol |
| Eps= 24.852000 | |
| Eps(inf)= 1.852593 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1345.90716907 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1345.9071691 | Eh |
Spin
S^2
S**2 before annihilation = 0.7751Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4418 | -0.1554 | -0.2430 | 0.5277 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -190.5298 | -196.9857 | -174.8801 | 0.5543 | -1.2280 | -4.1019 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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