GENERAL INFO
| Title: | /noDisp/complexes sin-xezrome3_newfix |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14969 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 9 O 3 Xe 1 Zr 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: | -407.939783003 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -407.939783 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2356 | -0.0014 | 0.0140 | 1.2357 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.1727 | -61.7294 | -61.7444 | -0.0030 | 0.0052 | -0.0046 |
Report data
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