GENERAL INFO
| Title: | SP3_design_EET |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/275731 |
| 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: | -2148.02443117 -2148.02443117 |
Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 29.5070 | -17.4852 | 3.0425 | 34.4333 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -427.8406 | -317.3434 | -259.3153 | 84.3549 | -0.5855 | 25.7373 |
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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