GENERAL INFO
| Title: | /Single-Points ²I_(SqP) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79361 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C24H29ClN2Ni |
| 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: | -3010.61795116 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3010.6179512 | Eh |
Spin
S^2
S**2 before annihilation = 0.8312Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6468 | 6.3715 | 0.3833 | 7.3513 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.4320 | -156.2965 | -175.9695 | 17.3464 | 0.7642 | -1.5714 |
Report data
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