GENERAL INFO
| Title: | /noDisp/complexes sin-nh3ZrCl5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15464 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 Cl 5 N 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: | -2405.09241328 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2405.0924133 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0787 | 0.2501 | -4.7694 | 4.7766 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.5692 | -121.5026 | -97.3887 | -0.0222 | 0.3028 | -0.9588 |
Report data
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