GENERAL INFO
| Title: | /CHCl3/ActiveCatalyst/IrH2CHCl3H2IMesPPh3 IrH2CHCl3H2IMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451832 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C40H44Cl3IrN2P |
| 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: | -3487.18268110 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3487.1826811 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7899 | 1.6709 | -1.7839 | 2.5686 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -267.6569 | -251.9854 | -278.4796 | -0.9862 | 12.3864 | -0.3718 |
Report data
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