GENERAL INFO
| Title: | /CP_PAdDalPhos_pathway/B-i1 NiPhOPOMe2PAdDalPhos_i1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478181 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C38H45NiO6P3 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4459.20667689 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4459.2066769 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0046 | 8.2740 | -3.0022 | 8.8018 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -298.7985 | -313.7475 | -294.6669 | -8.0665 | 6.0892 | 5.2559 |
Report data
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