GENERAL INFO
| Title: | IrII_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100632 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C42H34F10IrN4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2941.97253807 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2941.9725381 | Eh |
Spin
S^2
S**2 before annihilation = 0.7590Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5240 | 0.0001 | 0.0000 | 1.5240 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -346.4234 | -357.9444 | -329.0866 | -0.0003 | -0.0010 | -15.6583 |
Report data
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