GENERAL INFO
| Title: | /EDA/IrH2PhPyIMesPPh3_eda IrH2PhPyIMesPPh3_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451906 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C50H50IrN3P |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2546.05887001 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2546.05887 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7853 | -2.2170 | -3.3097 | 4.0603 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -272.1583 | -286.2995 | -282.7256 | 1.4231 | -12.1766 | 0.7100 |
Report data
This HTML file
