GENERAL INFO
| Title: | /DCM/PhNO2/IrH2PhNO2IMesPPh3_rotTS IrH2PhNO2IMesPPh3_rotTS_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451763 |
| 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: | -2503.53378388 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2503.5337839 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3417 | -1.1847 | 1.9278 | 4.0357 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -258.1924 | -257.1355 | -297.6480 | 1.9612 | 10.9964 | -5.8459 |
Report data
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