GENERAL INFO
| Title: | /Single-Point_SI_Additional ²TS_s6 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79334 |
| 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: | -1905.67056894 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1905.6705689 | Eh |
Spin
S^2
S**2 before annihilation = 0.8324Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5961 | 4.0427 | 3.7795 | 6.6000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.0537 | -159.5049 | -216.3225 | -9.6139 | -9.8605 | -2.4213 |
Report data
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