GENERAL INFO
| Title: | /65 65_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/475384 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C11H22BN2 |
| 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: | -566.776924984 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -566.776925 | Eh |
Spin
S^2
S**2 before annihilation = 0.7574Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7790 | -1.3192 | 0.2013 | 4.0077 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.8945 | -83.1240 | -93.5140 | 1.3452 | 0.2450 | 1.8604 |
Report data
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