GENERAL INFO
| Title: | /28 28_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/474506 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C15H12BN2 |
| 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: | -713.190321966 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -713.190322 | Eh |
Spin
S^2
S**2 before annihilation = 0.7651Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.2723 | -0.0001 | 0.0001 | 6.2723 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.8270 | -93.0579 | -113.0449 | 0.0005 | -0.0002 | 0.0025 |
Report data
This HTML file
