GENERAL INFO
| Title: | /CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3/IrH2CHCl3IMesPPh3_higher_E IrH2CHCl3IMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451830 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C40H42Cl3IrN2P |
| 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: | -3485.99641411 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3485.9964141 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9707 | -0.9185 | -0.0595 | 3.1100 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -257.6974 | -252.6330 | -281.2349 | 0.6433 | 5.3192 | 4.4033 |
Report data
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