GENERAL INFO
| Title: | /noDisp/complexes sin-brrhh2o5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15747 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 10 Br 1 O 5 Rh 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -505.537008915 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -505.5370089 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8698 | 1.0463 | -1.3633 | 8.0552 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34.8446 | -32.9774 | -30.0713 | 0.8924 | -1.6272 | 0.9820 |
Report data
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