GENERAL INFO
| Title: | /noDisp/complexes sin-clrhh2o5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15701 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 10 Cl 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: | -952.348745313 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -952.3487453 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.9048 | 0.5013 | 0.3643 | 4.9438 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -37.8522 | -29.9175 | -29.6179 | -0.1237 | -0.2951 | 1.0754 |
Report data
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