GENERAL INFO
| Title: | /noDisp/complexes sin-clnbnh24 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15706 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 8 Cl 1 N 4 Nb 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -741.176746358 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -741.1767464 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8790 | -0.0013 | 0.2349 | 4.8846 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.1306 | -58.4988 | -54.3651 | 0.0023 | -0.0209 | -0.0058 |
Report data
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