GENERAL INFO
| Title: | IrIII_S1_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100634 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C42H34F10IrN4 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2941.85522428 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2941.8552243 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.4463 | -0.0000 | -0.0000 | 10.4463 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -305.5240 | -338.0791 | -288.3368 | -0.0001 | -0.0000 | 11.3115 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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