GENERAL INFO
| Title: | SP_cnoac_an_PMMA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93154 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C4H4NO2 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | PMMA |
| Eps= 3.900000 | |
| Eps(inf)= 2.222000 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -360.254325245 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -360.2543252 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.0641 | 2.4896 | 0.2796 | 8.4443 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -69.4414 | -50.1413 | -44.6940 | -3.6443 | -0.8952 | -0.2065 |
Report data
This HTML file
