GENERAL INFO
| Title: | rS3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68 |
| 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: | -196.945815632 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -196.9458156 | Eh |
Spin
S^2
S**2 before annihilation = 0.7541Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1070 | -0.6377 | -0.0047 | 0.6466 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -33.4077 | -35.9427 | -34.1344 | -0.0467 | 0.1620 | -0.5988 |
Report data
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