GENERAL INFO
| Title: | /Starting_Materials/opt/Single_Points collidine_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35437 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C8H12N |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -366.859532926 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -366.8595329 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7780 | 6.7943 | 0.0775 | 7.0235 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34.6625 | -24.4341 | -54.0971 | -1.3088 | -0.0125 | 0.2468 |
Report data
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