GENERAL INFO
| Title: | /ANIONIC 2b2dan |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/900 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C22H19B2N4 |
| 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: | -1118.41406401 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1118.414064 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0245 | 0.8165 | -0.0728 | 0.8201 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -238.6478 | -168.2489 | -172.7103 | 0.1718 | -3.1655 | 0.6279 |
Report data
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