GENERAL INFO
| Title: | SP_ar3no2cnoac_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93168 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C24H19N3O6 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | MethylButanoate |
| Eps= 5.560700 | |
| Eps(inf)= 1.925989 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1541.88015293 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1541.8801529 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.1328 | 1.4167 | 2.0641 | 12.3884 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -192.6239 | -257.6044 | -195.5313 | 8.2652 | -0.2579 | -5.6907 |
Report data
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