GENERAL INFO
| Title: | SP_nacn |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92846 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | CNNa |
| 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: | -255.177051711 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -255.1770517 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.6126 | -0.2202 | 0.0000 | 13.6144 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -25.6771 | -17.3303 | -17.2596 | -0.4915 | 0.0000 | 0.0000 |
Report data
This HTML file
