GENERAL INFO
| Title: | large_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_oss_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13265 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C36H29ClN4Ni |
| 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: | -2238.33779493 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2238.3377949 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9747 | 2.0047 | -2.3924 | 3.2699 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -221.9538 | -240.2688 | -234.8755 | 0.2611 | -12.2566 | 19.5079 |
Report data
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