GENERAL INFO
| Title: | IrIII_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100633 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C42H34F10IrN4 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2941.86631759 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2941.8663176 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.6771 | -0.0009 | -0.0005 | 9.6771 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -300.1322 | -339.8565 | -289.7267 | 0.0029 | 0.0015 | 8.5008 |
Report data
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