GENERAL INFO
| Title: | DMAD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4046 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C6H6O4 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
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 | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -533.099304246 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -533.0993042 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0001 | -2.8008 | -0.0014 | 2.8008 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -33.1623 | -59.0696 | -60.5586 | -0.0059 | 9.3117 | 0.0008 |
Report data
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