GENERAL INFO
| Title: | /EDA/IrH2PhPy2IMesPPh3 IrH2PhPy2IMesPPh3_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451913 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C61H59IrN4P |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3025.54695366 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3025.5469537 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5553 | 1.6616 | 3.0027 | 3.7678 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -347.0207 | -347.6508 | -326.4719 | -6.5693 | 10.2806 | 7.4738 |
Report data
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