GENERAL INFO
| Title: | /CHCl3/PhAc/IrH2PhAc2IMesPPh3 IrH2PhAc2IMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451836 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C55H57IrN2O2P |
| 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: | -2836.70915582 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2836.7091558 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5123 | -0.3499 | 2.8414 | 3.2377 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -288.1968 | -326.9975 | -312.6721 | -0.6137 | -2.8540 | 8.0768 |
Report data
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