GENERAL INFO
| Title: | /CP_dppf_pathway/B NiPhOPOMe2dppf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478167 |
| 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: | -5646.04649543 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5646.0464954 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1047 | 7.6063 | 0.0665 | 7.6073 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -311.0724 | -325.9253 | -296.2254 | 0.7438 | 0.0087 | 2.4614 |
Report data
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