GENERAL INFO
| Title: | /CAM-B3LYP_absoption_spectra ZnPorphyrazine_(Pz)_TD-CAM-B3LYP_cc-pvtz |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5148 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Escayola, Silvia |
| Formula: | C16H8N8Zn |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | D4H | NOp | 16 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2831.97885146 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2831.9788515 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | -0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.5623 | -140.5623 | -149.3986 | 0.0000 | 0.0000 | 0.0000 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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