GENERAL INFO
| Title: | /112 112_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476448 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C6H9BN3 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -423.155038646 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -423.1550386 | Eh |
Spin
S^2
S**2 before annihilation = 0.7627Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8564 | 2.7662 | -0.0002 | 8.3292 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.8846 | -51.9949 | -61.8461 | -7.9725 | -0.0005 | 0.0003 |
Report data
This HTML file
