GENERAL INFO
| Title: | /CN_PAdDalPhos_pathway/A-i1 NiNMe2PhPAdDalPhos_i1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478229 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C38H45NNiO3P2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3946.79777915 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3946.7977792 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0413 | 6.1299 | 1.6133 | 6.6592 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -278.0564 | -290.6691 | -276.7366 | -1.7310 | 0.8672 | -4.9209 |
Report data
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