GENERAL INFO
| Title: | /K3OtBu3KOCCH22_radical/K3OtBu3KOCCH22_attack_benzene K3OtBu3KOCCH22_radical_addn_benzene_product_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501261 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David |
| Formula: | C21H37O4K4 |
| Calculation type: | Single point Structure |
| Method(s): | nosymm m062x - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -3523.43851428 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3523.4385143 | Eh |
Spin
S^2
S**2 before annihilation = 0.7813Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1671 | -1.1568 | 1.6791 | 2.3494 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -211.2010 | -215.4772 | -213.8620 | -4.9581 | 6.7855 | 1.8185 |
Report data
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