GENERAL INFO
| Title: | /EDA/IrH2PhPyIMesPPh3_eda IrH2PhPyIMesPPh3_Ir-frag_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451908 |
| 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: | -2066.49992648 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2066.4999265 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8625 | -1.7984 | 1.6871 | 3.0901 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -213.8231 | -204.8574 | -233.2916 | -1.0615 | -13.0648 | -0.8655 |
Report data
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