GENERAL INFO
| Title: | /EDA_complex_conformers_with_DABCO_excited_state EDA-downDABCO_EZisomer-NEW |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330488 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mu, Manting |
| Formula: | C22H29N3O4 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD TD-FC - Grimme-D2 |
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 | DiMethylSulfoxide |
| Eps= 46.826000 | |
| Eps(inf)= 2.007889 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1320.61328096 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1320.613281 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5726 | 2.6202 | -0.1428 | 4.4328 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.1143 | -192.4625 | -176.1469 | -17.1195 | -1.9795 | -2.5631 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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