GENERAL INFO
| Title: | /EDA/IrH2PhPy2IMesPPh3 IrH2PhPy2IMesPPh3_PhPy2-frag_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451915 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C22H18N2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -958.945171704 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -958.9451717 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6808 | -0.1832 | 2.4474 | 2.5469 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -124.1814 | -131.2734 | -115.0638 | -9.9071 | 2.3949 | 3.4714 |
Report data
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