GENERAL INFO
| Title: | /Single-Point_SI_Additional ²I_s4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79316 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C28H37ClN2NiO5PK3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4348.42589120 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4348.4258912 | Eh |
Spin
S^2
S**2 before annihilation = 0.8481Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.7380 | 4.5329 | 10.1294 | 12.0665 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.9985 | -203.7881 | -259.5861 | -4.3000 | -17.0159 | 2.4752 |
Report data
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