GENERAL INFO
| Title: | /EDA_complex_with_the_Phtl_anion_excited_state EDA_complex_with_Phtl_anion_lowestE_conformer_excited_state |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330506 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mu, Manting |
| Formula: | C24H21N2O6 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD TD-FC - Grimme-D2 |
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 | DiMethylSulfoxide |
| Eps= 46.826000 | |
| Eps(inf)= 2.007889 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1487.82835002 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1487.82835 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -25.8070 | 1.9189 | 1.7038 | 25.9343 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -312.4445 | -190.1789 | -207.6322 | 36.8215 | -5.2498 | -13.2927 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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