GENERAL INFO
| Title: | B1-1a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68721 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C22H27F3NO5S |
| Calculation type: | Single point Structure |
| Method(s): | UM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1982.88598953 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1982.8859895 | Eh |
Spin
S^2
S**2 before annihilation = 0.7840Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.6070 | 0.9868 | -1.6283 | 6.8758 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -174.0962 | -218.9137 | -202.6366 | -32.6383 | 6.9473 | -17.3040 |
Report data
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