GENERAL INFO
| Title: | /EDA/IrH2PhAcIMesPPh3_eda IrH2PhAcIMesPPh3_Ir-frag_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451904 |
| 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: | -2066.50254653 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2066.5025465 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1821 | 1.6922 | 0.5361 | 2.8129 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -209.0103 | -204.3702 | -238.9880 | -1.5361 | 5.2690 | 0.3536 |
Report data
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