GENERAL INFO
| Title: | /noDisp/complexes sin-fenilnbnh24 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15631 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 13 N 4 Nb 1 |
| Calculation type: | Single point Structure |
| Method(s): | B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -512.557392091 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -512.5573921 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6018 | -0.1055 | 0.0001 | 2.6040 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.7771 | -76.6344 | -85.0196 | -0.3809 | -0.0007 | -0.0053 |
Report data
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