GENERAL INFO
| Title: | Cz_TDDFT_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114302 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C44H24ClN5 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2424.36712649 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2424.3671265 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0036 | -3.2544 | -0.0005 | 3.2544 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -305.5123 | -291.1715 | -261.5107 | -0.0199 | -17.2345 | -0.0195 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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