GENERAL INFO
| Title: | /noDisp/complexes sin-shZrCl5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15296 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 1 Cl 5 S 1 Zr 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: | -2747.28632571 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2747.2863257 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1775 | 0.0444 | 0.5489 | 0.5786 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.5509 | -142.9449 | -138.0927 | -0.2807 | -3.2038 | 0.3929 |
Report data
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