GENERAL INFO
| Title: | /CHCl3/PhPy/IrHH2PhPyIMesPPh3 IrHH2PhPyIMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451887 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C50H50IrN3P |
| 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: | -2546.13220114 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2546.1322011 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6634 | 0.2552 | 0.5564 | 4.7034 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -268.0094 | -286.2005 | -299.5141 | 9.4287 | -0.2661 | -3.3316 |
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