GENERAL INFO
| Title: | /noDisp/complexes sin-brpdph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15749 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 Br 1 P 1 Pd 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: | -484.605537123 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -484.6055371 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4234 | 1.3885 | 2.6023 | 4.5188 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -67.4315 | -59.1477 | -63.2422 | -4.0198 | -7.5328 | -3.0546 |
Report data
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