GENERAL INFO
| Title: | /ANIONIC 2a2dan |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/898 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C21H17B2N4 |
| 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: | -1079.11249778 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1079.1124978 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0018 | 0.8089 | 0.0011 | 0.8089 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -235.9605 | -156.5587 | -166.3832 | -0.0014 | -2.8498 | -0.0002 |
Report data
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