GENERAL INFO
| Title: | /noDisp/complexes sin-ch3-rhh2o5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15724 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 13 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: | -532.056589751 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -532.0565898 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3916 | -0.5665 | -0.3559 | 0.7752 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -26.8734 | -26.5428 | -23.9981 | -2.2230 | -3.6878 | -0.5960 |
Report data
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