GENERAL INFO
| Title: | SP2_crystal_EET |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/275733 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Curti, Mariano |
| Formula: | C70H66Mg2N8O10 |
| Calculation type: | Excitation energy transfer |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
| -1 1 ( 1 ) | |
| -1 1 ( 2 ) |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | n-Octanol |
| Eps= 9.862900 | |
| Eps(inf)= 2.043470 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2148.01753904 -2148.00891050 |
Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -35.7369 | 14.7847 | 5.7525 | 39.0999 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -527.9125 | -305.1979 | -248.6280 | 106.0648 | 26.7164 | -0.9136 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Electronic coupling for Excitation Energy Transfer
| Fragment | State | w (eV) | Fragment | State | w (eV) | Total coupling (eV) |
|---|
Report data
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