GENERAL INFO
| Title: | /CHCl3/PhMeIm/IrHH21Ph2MeImIMesPPh3 IrHH21Ph2MeImIMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451856 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C49H51IrN4P |
| 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: | -2563.38620521 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2563.3862052 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1126 | 0.0072 | -1.3954 | 5.2996 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -272.2096 | -287.4167 | -289.4430 | -7.1289 | 10.1536 | 0.5727 |
Report data
This HTML file
