GENERAL INFO
| Title: | /noDisp/complexes sin-bpinalcl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15277 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 4 Al 1 B 1 Cl 3 O 2 |
| 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: | -1877.33741177 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1877.3374118 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.1431 | 0.0234 | -0.0884 | 8.1436 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.2736 | -101.1841 | -95.3668 | -0.0785 | 0.2508 | 0.4540 |
Report data
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