GENERAL INFO
| Title: | /DCM/PhCO2Me/IrH2DCMPhCO2MeIMesPPh3 IrH2DCMPhCO2MeIMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451725 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C48H51Cl2IrN2O2P |
| 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: | -3486.69608917 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3486.6960892 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5816 | -3.1595 | 0.5261 | 3.5722 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -315.2592 | -307.5597 | -285.3377 | -7.9886 | 1.3051 | 12.3931 |
Report data
This HTML file
