GENERAL INFO
| Title: | /DCM/PhPy/IrH2PhPyIMesPPh3 IrH2PhPyIMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451803 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C50H50IrN3P |
| 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: | -2546.14942076 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2546.1494208 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8263 | -3.6908 | -4.5825 | 5.9418 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -277.7720 | -290.5228 | -281.9735 | 4.4089 | -9.1201 | -1.1071 |
Report data
This HTML file
