GENERAL INFO
| Title: | TCPPCl8-TDDF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464983 |
| Program: | Gaussian 16 AS64L-G16RevC.02 |
| Author: | Penas, Francesc |
| Formula: | C48H18Cl8N4O8 |
| 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: | -6344.12203438 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6344.1220344 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -21.8806 | 55.0360 | -33.3753 | 67.9825 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1424.1558 | -1482.6343 | -609.9080 | 35.2933 | -201.0717 | 305.7208 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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