GENERAL INFO
| Title: | /HFIP_mechanism TDDFT_EDA_complex |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103270 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C17H20N3O4 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE TD-FC - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -1123.87598934 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1123.8759893 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.2836 | 1.3629 | 0.9209 | 19.3536 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.5099 | -128.0367 | -128.4758 | -0.9499 | -18.0477 | -14.5862 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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