GENERAL INFO
| Title: | /DCM/PhCO2Me/IrH2k2PhCO2MeIMesPPh3 IrH2k2PhCO2MeIMesPPh3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451737 |
| 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2526.91816047 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2526.9181605 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.6430 | -3.1570 | -3.3617 | 7.2878 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -255.5597 | -275.6001 | -278.1171 | -2.2606 | -16.6459 | 6.2886 |
Report data
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