GENERAL INFO
| Title: | Holo2transA_EET_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271289 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Curti, Mariano |
| Formula: | C84H90N14O14Zn2 |
| Calculation type: | Excitation energy transfer |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
| 0 1 ( 1 ) | |
| 0 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: | -4315.36807983 -4315.36845382 |
Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2711 | -4.0673 | 9.4903 | 10.5720 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -327.2091 | -158.7258 | -358.9570 | -38.9218 | -6.0509 | -119.3027 |
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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