GENERAL INFO
| Title: | SP_m_OMe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319710 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alves, Erick |
| Formula: | C14H19NO3 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -825.498492518 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -825.4984925 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.9560 | 1.3614 | -5.8450 | 6.6900 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.8554 | -107.4100 | -104.8670 | 1.8040 | 5.2990 | 3.3266 |
Report data
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