GENERAL INFO
| Title: | /CHCl3/PhPm/IrH2PhPmIMesPPh3_rotTS IrH2PhPmIMesPPh3_rotts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451893 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C49H49IrN4P |
| 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: | -2562.17518198 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2562.175182 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2955 | -2.7127 | -2.9306 | 4.0043 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -308.4273 | -277.0549 | -273.6136 | -2.7051 | -12.3717 | -0.6894 |
Report data
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