GENERAL INFO
| Title: | large_basis_TS-A-5-6-Cl_NiITMe2_ossts_PhCl_t_oss_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13222 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C20H29ClN4Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1628.48697466 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1628.4869747 | Eh |
Spin
S^2
S**2 before annihilation = 0.3703Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0978 | 1.7524 | -6.3874 | 6.6241 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.5672 | -145.0563 | -174.0850 | -12.5705 | -18.2714 | 24.6193 |
Report data
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