GENERAL INFO
| Title: | /screening/B3 B3-BH3_nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327781 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C21H27BN2 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -950.918952297 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -950.9189523 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2107 | 0.3154 | 7.9400 | 7.9491 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -113.5934 | -133.0701 | -154.3694 | 0.1085 | -0.3798 | -0.2435 |
Report data
This HTML file
