GENERAL INFO
| Title: | TCPP-TDDFT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464982 |
| Program: | Gaussian 16 AS64L-G16RevC.02 |
| Author: | Penas, Francesc |
| Formula: | C48H26N4O8 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP TD-FC - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -4 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2667.17416487 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2667.1741649 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -55.0080 | -26.9872 | 0.4243 | 61.2729 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1467.4561 | -1314.5157 | -375.2076 | -77.5246 | 14.7471 | 10.7219 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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