GENERAL INFO
| Title: | uvvisfrag1_catb3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93091 |
| 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: | 1 1 |
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: | -1345.76748168 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1345.7674817 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5284 | 0.0071 | 0.7264 | 0.8983 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -184.3617 | -119.7042 | -136.0141 | 1.2653 | 1.0696 | 0.3041 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
This HTML file
