GENERAL INFO
| Title: | UVrefdiarcn_rad_MeButa_cam |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93309 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C16H14NO2 |
| Calculation type: | Single point Structure |
| Method(s): | td cam-b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | MethylButanoate |
| Eps= 5.560700 | |
| Eps(inf)= 1.925989 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -823.087017045 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -823.087017 | Eh |
Spin
S^2
S**2 before annihilation = 0.8000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0897 | 0.0032 | -3.8734 | 3.8744 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.2660 | -59.8045 | -134.4860 | 9.6896 | 0.4626 | 0.3245 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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