GENERAL INFO
| Title: | /51 51_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/475072 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C12H16BN2O |
| 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: | -676.477675605 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -676.4776756 | Eh |
Spin
S^2
S**2 before annihilation = 0.7607Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1625 | 1.5642 | -0.8541 | 3.6301 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -69.3926 | -90.8714 | -97.9068 | 2.9847 | 5.9528 | -0.4567 |
Report data
This HTML file
