GENERAL INFO
| Title: | /noDisp/complexes sin-h2ZrCl5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15141 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 2 Cl 5 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: | -2349.68145214 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2349.6814521 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1150 | -0.1907 | 0.0009 | 0.2227 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.1643 | -105.0645 | -105.4265 | 1.7412 | 0.0011 | -0.0024 |
Report data
This HTML file
