GENERAL INFO
| Title: | SP_ar3m2_cat_MeProp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93190 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C28H31N2O2 |
| 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: | -1345.82479121 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1345.8247912 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4913 | -0.0388 | 0.8162 | 0.9535 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -184.4110 | -116.5101 | -134.6770 | 1.4304 | 0.8193 | 0.2920 |
Report data
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