GENERAL INFO
| Title: | SP_nadmf |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92840 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C3H7NONa |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -410.696850135 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -410.6968501 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.6030 | -0.8187 | 0.0790 | 8.6422 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 16.7597 | -29.2045 | -33.9980 | -3.5615 | 0.5592 | -0.0628 |
Report data
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