GENERAL INFO
| Title: | /noDisp/complexes sin-fenilomenbnh24 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15100 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 7 H 15 N 4 Nb 1 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -627.082465278 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -627.0824653 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8122 | 1.2499 | -0.0007 | 2.2014 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.6864 | -88.6649 | -97.0120 | 7.1998 | 0.0001 | -0.0016 |
Report data
This HTML file
