GENERAL INFO
| Title: | /127 127_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476764 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C3H6BN2 |
| 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: | -252.247696343 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -252.2476963 | Eh |
Spin
S^2
S**2 before annihilation = 0.7703Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.7564 | -0.6486 | -0.0006 | 4.8004 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -37.8287 | -31.5930 | -40.0668 | 1.6618 | 0.0100 | -0.0010 |
Report data
This HTML file
