GENERAL INFO
| Title: | /DCM/PhMeIm/IrH2MePhImIMesPPh3_CHTS IrH2MePhImIMesPPh3_CHTS_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451751 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C49H51IrN4P |
| 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: | -2563.36848218 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2563.3684822 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3094 | -4.4999 | -5.0081 | 6.7399 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -280.7965 | -284.7477 | -278.6383 | 5.0085 | 16.1128 | 13.6722 |
Report data
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