GENERAL INFO
| Title: | /Single-Point_SI_Additional ²TS_s17 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79313 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C22H32ClN2NiO5PK3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -4116.74166022 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4116.7416602 | Eh |
Spin
S^2
S**2 before annihilation = 1.1317Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5940 | 13.2575 | -1.0628 | 13.3133 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -196.3941 | -218.7614 | -247.6808 | 43.9179 | 39.1487 | 4.2976 |
Report data
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