GENERAL INFO
| Title: | /EDA/IrH2IMesPPh3 IrH2IMesPPh3_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451900 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C39H41IrN2P |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2066.51813775 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2066.5181377 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3210 | -3.2278 | -0.5428 | 3.2888 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -199.8026 | -216.2045 | -238.8365 | 1.2000 | 0.4788 | 13.4496 |
Report data
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