GENERAL INFO
| Title: | product |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66037 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C16H17N3O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -935.016793387 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -935.0167934 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1252 | -5.6062 | -4.8101 | 7.4721 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.1364 | -137.0456 | -121.2202 | -18.0470 | -8.9134 | -0.9483 |
Report data
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