GENERAL INFO
| Title: | /LITHIUM 1bdan-Li |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/862 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C8H16BLiO2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -497.298933140 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -497.2989331 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3772 | -2.8990 | 3.3420 | 5.5659 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.0227 | -65.7597 | -65.8075 | -5.2191 | 4.7951 | -5.6402 |
Report data
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