GENERAL INFO
| Title: | SP_cnoac_an_MeProp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93155 |
| 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 | MethylPropanoate |
| Eps= 6.077700 | |
| Eps(inf)= 1.897506 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -360.263103847 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -360.2631038 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.2853 | 2.6120 | 0.2918 | 8.6922 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -69.0950 | -50.1243 | -44.6607 | -3.8029 | -0.9005 | -0.2154 |
Report data
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