GENERAL INFO
| Title: | large_basis_A-6-Br_NiBrITMe2_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13248 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C14H24BrN4Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -949.818278044 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -949.818278 | Eh |
Spin
S^2
S**2 before annihilation = 0.7578Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.6967 | -0.5206 | -7.7072 | 10.9047 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.3054 | -89.0722 | -151.8131 | -48.1738 | -26.9910 | -54.1505 |
Report data
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