GENERAL INFO
| Title: | /Single-Points ²I_THFc1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79357 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C28H37ClN2NiO |
| 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: | -3243.21541327 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3243.2154133 | Eh |
Spin
S^2
S**2 before annihilation = 0.8236Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8458 | -1.4561 | -7.6029 | 7.9581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.9728 | -152.2318 | -220.6319 | 6.5572 | 9.5463 | 3.2510 |
Report data
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