GENERAL INFO
| Title: | /CP_dppf_pathway/C_io Ni_e2-PhPOOMe2dppf_io_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478220 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C42H39FeNiO3P3 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5646.08316825 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5646.0831683 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2849 | -2.8498 | -0.6997 | 2.9482 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -301.1162 | -319.9391 | -305.8176 | -6.8128 | 3.1903 | -9.9291 |
Report data
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