GENERAL INFO
| Title: | /123 123_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476682 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C23H29BN |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -973.572883037 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -973.572883 | Eh |
Spin
S^2
S**2 before annihilation = 0.7595Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6399 | -0.8717 | -0.4228 | 4.7400 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -139.6362 | -145.1766 | -155.3146 | -3.2260 | -1.9390 | 1.1152 |
Report data
This HTML file
