GENERAL INFO
| Title: | /cycle/large_basis RA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493220 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | C18H18NO |
| 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 | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -827.011949950 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -827.01195 | Eh |
Spin
S^2
S**2 before annihilation = 0.7742Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1600 | 4.9337 | -0.7346 | 4.9907 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.5692 | -110.3161 | -124.0428 | 1.8532 | -2.3483 | -5.6489 |
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