GENERAL INFO
| Title: | SP_dmf |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92879 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C3H7NO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -248.480213279 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -248.4802133 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.6005 | 0.6871 | 0.0211 | 5.6426 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.0273 | -26.7254 | -31.3166 | -0.1814 | -0.0344 | -0.0013 |
Report data
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