GENERAL INFO
| Title: | /td_DFT 2x2-2L_AB |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216286 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Mu, Manting |
| Formula: | C32H20 |
| Calculation type: | Single point Structure |
| Method(s): | RTD-wB97XD-FC |
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 | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1231.16760277 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1231.1676028 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0001 | -0.0001 | -0.0000 | 0.0001 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.1413 | -147.6859 | -187.1390 | -0.8777 | -18.2308 | -1.8638 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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