GENERAL INFO
| Title: | /noDisp/complexes sin-brnbnh24 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15752 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 8 Br 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: | -294.360103241 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -294.3601032 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.6639 | -0.0048 | 0.2921 | 5.6715 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.9073 | -60.7580 | -56.8965 | -0.0014 | 0.1064 | -0.0252 |
Report data
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