GENERAL INFO
| Title: | /KOtBu_CH_abs_pathway/Ph benzene_Me_CHabsTS_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486174 |
| 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: | C7H9 |
| Calculation type: | Single point Structure |
| Method(s): | UM062X - 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: | -272.048694377 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -272.0486944 | Eh |
Spin
S^2
S**2 before annihilation = 0.7617Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0854 | -0.1411 | -0.0049 | 0.1651 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.3262 | -39.6816 | -47.4739 | -0.7085 | -0.6969 | 0.5941 |
Report data
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