GENERAL INFO
| Title: | /noDisp/complexes sin-orhh2o5_new2_fix2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15046 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 10 O 6 Rh 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: | -567.682013508 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -567.6820135 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8193 | -0.3177 | 3.0389 | 4.1575 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.1186 | -36.0761 | -39.8093 | 1.8815 | 6.1880 | 2.1158 |
Report data
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