GENERAL INFO
| Title: | ac-gly-o |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/40393 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C4H6NO3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -436.816875863 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -436.8168759 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6907 | 2.9347 | 4.3804 | 7.0571 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.2207 | -48.3802 | -52.3970 | -5.8584 | 3.7374 | -4.8522 |
Report data
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