GENERAL INFO
| Title: | /noDisp/complexes sin-piridinaconh35 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15369 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 20 Co 1 N 6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -676.031874214 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -676.0318742 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.4652 | -0.0188 | 0.0122 | 7.4652 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 9.9580 | -32.3686 | -41.5658 | -0.1248 | -0.0398 | 0.0035 |
Report data
This HTML file
