GENERAL INFO
| Title: | large_basis_THFrad_THFrad_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13242 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C4H7O |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -231.874549871 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -231.8745499 | Eh |
Spin
S^2
S**2 before annihilation = 0.7537Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1437 | 0.3554 | -1.3398 | 2.5528 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.8155 | -29.2181 | -32.2884 | 0.4812 | -3.2457 | -1.4585 |
Report data
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