GENERAL INFO
| Title: | /Single-Points TS3_c1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79365 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C28H36ClN2NiO |
| 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: | -3242.72413833 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3242.7241383 | Eh |
Spin
S^2
S**2 before annihilation = 0.8031Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.0636 | -0.9254 | -10.8919 | 14.8582 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -191.0660 | -174.6887 | -243.8703 | -7.4266 | -16.0585 | -0.9516 |
Report data
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