GENERAL INFO
| Title: | /DCM/PhNO2/IrH2PhNO2IMesPPh3_CHTS IrH2PhNO2IMesPPh3_CHTS_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451765 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C45H46IrN3O2P |
| 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: | -2503.50649257 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2503.5064926 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3446 | -2.2133 | 3.7736 | 4.3883 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -253.4938 | -260.4897 | -289.4973 | -1.6803 | -16.4639 | -5.1794 |
Report data
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