GENERAL INFO
| Title: | /EDA/IrH2PhAcIMesPPh3_rot IrH2PhAcIMesPPh3_rotTS_Ir-frag_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451920 |
| 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: | -2066.50304821 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2066.5030482 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2455 | 1.4398 | 0.9767 | 2.8407 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.9921 | -201.9901 | -238.4079 | -5.4789 | -6.6355 | 0.9103 |
Report data
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