GENERAL INFO
| Title: | /DCM/PhOx/IrH2DCMPhOxIMesPPh3 IrH2DCMPhOxIMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451773 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C49H52Cl2IrN3OP |
| 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3504.92314042 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3504.9231404 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8034 | -4.2871 | 1.5460 | 4.6276 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -298.5450 | -312.4427 | -318.8064 | 10.6865 | 2.2497 | -6.2113 |
Report data
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