GENERAL INFO
| Title: | /HFIP_mechanism TDDFT_1a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103268 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C11H13NO |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE TD-FC - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiChloroEthane |
| Eps= 10.125000 | |
| Eps(inf)= 2.087447 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -556.553162220 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -556.5531622 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0884 | 0.6221 | 0.3887 | 3.1744 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.2896 | -66.7427 | -78.9756 | -5.2978 | -1.3667 | -3.1666 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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