GENERAL INFO
| Title: | /noDisp/complexes sin-falcl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15648 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Al 1 Cl 3 F 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1723.27122147 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1723.2712215 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0048 | -0.0004 | -0.4632 | 0.4632 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.0394 | -70.0197 | -66.6281 | 0.0003 | -0.0010 | 0.0006 |
Report data
This HTML file
