GENERAL INFO
| Title: | /noDisp/complexes sin-sih3-rhh2o5_newfix |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15024 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 13 O 5 Rh 1 Si 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: | -783.453321132 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -783.4533211 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4127 | 0.6800 | -1.6803 | 3.0177 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -31.4550 | -32.2711 | -30.1065 | 0.4968 | -0.9277 | -0.3681 |
Report data
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