GENERAL INFO
| Title: | /Starting_Materials/opt/Single_Points Psyn_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35436 |
| 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: | -809.403151917 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -809.4031519 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6174 | 1.8728 | 3.5167 | 4.3000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -120.3731 | -109.6481 | -94.5511 | 12.8064 | 12.2792 | -0.9700 |
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