GENERAL INFO
| Title: | rS6 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/49 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 11 |
| Calculation type: | Single point Structure |
| Method(s): | UB97D |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Heptane |
| Eps= 1.911300 | |
| Eps(inf)= 1.925989 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -196.945180880 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -196.9451809 | Eh |
Spin
S^2
S**2 before annihilation = 0.7541Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6450 | 0.1806 | 0.0004 | 0.6698 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34.2886 | -33.2362 | -34.2752 | 0.1921 | 1.6224 | 0.4540 |
Report data
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