GENERAL INFO
| Title: | /ANIONIC 2cpindan |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/897 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C23H25B2N2O2 |
| 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: | -1201.08859295 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1201.088593 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7812 | -3.7653 | -0.1929 | 4.6851 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -215.6234 | -191.7509 | -178.5010 | -15.8323 | -2.7860 | -1.4134 |
Report data
This HTML file
