GENERAL INFO
| Title: | /noDisp/complexes sin-fenilalcl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15643 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 5 Al 1 Cl 3 |
| 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: | -1854.99936645 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1854.9993665 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.4905 | 0.0316 | -0.0029 | 5.4906 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.0740 | -99.6292 | -105.5373 | 0.2287 | -0.0148 | -0.0032 |
Report data
This HTML file
