GENERAL INFO
| Title: | /noDisp/complexes sin-coalcl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15671 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 Al 1 Cl 3 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: | -1736.55869969 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1736.5586997 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1567 | -0.1031 | -0.0782 | 3.1594 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -55.9504 | -66.3725 | -66.3785 | -0.3469 | -0.2585 | 0.0089 |
Report data
This HTML file
