GENERAL INFO
| Title: | /EDA/IrH2PhAc2IMesPPh3 IrH2PhAc2IMesPPh3_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451910 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C55H57IrN2O2P |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2836.62828459 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2836.6282846 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3845 | 0.2201 | 2.4512 | 2.8238 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -285.0756 | -324.4771 | -311.6023 | -1.1200 | -0.0513 | 6.9429 |
Report data
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