GENERAL INFO
| Title: | /SET KOtBu4_radical_cation_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486178 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian |
| Formula: | C16H36O4K4 |
| Calculation type: | Single point Structure |
| Method(s): | UM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3332.13615117 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3332.1361512 | Eh |
Spin
S^2
S**2 before annihilation = 0.7616Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.2114 | -2.8013 | 3.5771 | 9.3845 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.4594 | -147.9477 | -158.3382 | 1.6883 | -1.6198 | -2.6897 |
Report data
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