GENERAL INFO
| Title: | PhEDAN2_ccpVTZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61762 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C10H10N2O2 |
| 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 | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -647.007397486 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -647.0073975 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1693 | -3.3618 | 0.2761 | 3.5700 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.5139 | -82.8043 | -80.6693 | -8.6619 | -1.4541 | 3.3208 |
Report data
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