GENERAL INFO
| Title: | /ANIONIC 2c2dan |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/899 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C27H21B2N4 |
| 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: | -1310.11028614 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1310.1102861 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0001 | -1.1254 | -0.0000 | 1.1254 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -253.8304 | -213.7793 | -199.7415 | 0.0005 | 1.4473 | -0.0006 |
Report data
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