GENERAL INFO
| Title: | SP_cnoac_rad_PMMA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93150 |
| 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: | 0 2 |
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: | -360.091986510 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -360.0919865 | Eh |
Spin
S^2
S**2 before annihilation = 0.7665Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6102 | 3.3326 | 0.2611 | 5.6946 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.1194 | -42.5646 | -39.3731 | -4.3986 | -0.2766 | -0.2256 |
Report data
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