GENERAL INFO
| Title: | /Starting_Materials/opt/Single_Points Panti_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35435 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C17H18O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -809.402282150 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -809.4022821 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9014 | 2.4532 | 3.1871 | 4.1217 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.1767 | -113.3962 | -91.6819 | 9.7733 | 6.6334 | 2.7347 |
Report data
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