GENERAL INFO
| Title: | /td_DFT 3x3-2L-AB |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216284 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Mu, Manting |
| Formula: | C60H28 |
| 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: | -2302.81799857 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2302.8179986 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3196 | 0.0573 | 0.0820 | 0.3349 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -264.8942 | -264.9583 | -349.7595 | -3.8993 | -19.2629 | -13.0063 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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