GENERAL INFO
| Title: | /ANIONIC 1bdan |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/887 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C12H12BN2 |
| 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: | -598.769636040 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -598.769636 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.9976 | 0.7374 | -0.0006 | 5.0517 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -133.6857 | -91.0939 | -97.4681 | -3.8672 | 0.0022 | 0.0000 |
Report data
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