GENERAL INFO
| Title: | /115 115_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476501 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C14H19BN3O3 |
| 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: | -959.663013208 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -959.6630132 | Eh |
Spin
S^2
S**2 before annihilation = 0.7597Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1275 | -2.4430 | -1.8667 | 3.7388 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.5528 | -129.0833 | -126.4624 | -6.4385 | -1.7013 | -9.8549 |
Report data
This HTML file
