GENERAL INFO
| Title: | /CHCl3/PhOx/IrHH2PhOxIMesPPh3 IrHH2PhOxIMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451873 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C48H50IrN3OP |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2545.13301912 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2545.1330191 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.3197 | 3.8883 | 1.0091 | 4.6388 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -278.3386 | -274.7045 | -288.4296 | 4.5742 | 16.9369 | 12.6834 |
Report data
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