GENERAL INFO
| Title: | /CHCl3/PhCO2Me/IrH2PhCO2MeIMesPPh3_rotTS IrH2PhCO2MeIMesPPh3_rotTS_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451846 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C47H49IrN2O2P |
| 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: | -2526.90168161 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2526.9016816 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9135 | -2.0581 | 3.0347 | 4.1360 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -283.9162 | -262.9394 | -273.3852 | 6.4483 | 12.5483 | -3.8421 |
Report data
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