GENERAL INFO
| Title: | /noDisp/metal_frag sin-oso3b3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14958 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | O 3 Os 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: | -315.279063376 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -315.2790634 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0009 | 0.0002 | -2.5496 | 2.5496 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.4993 | -28.5019 | -27.8540 | -0.0002 | 0.0017 | 0.0000 |
Report data
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