GENERAL INFO
| Title: | /ANIONIC 1bpin |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/884 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C8H16BO2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -489.736719664 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -489.7367197 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8533 | 1.7135 | 0.4672 | 8.0516 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.6403 | -78.7404 | -75.6334 | -2.4133 | -0.4114 | -1.5575 |
Report data
This HTML file
