GENERAL INFO
| Title: | /77 77_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/475648 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C15H26B3N6 |
| 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: | -990.465505297 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -990.4655053 | Eh |
Spin
S^2
S**2 before annihilation = 0.7688Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8691 | -1.2909 | 1.1416 | 2.5423 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -132.9605 | -133.6500 | -147.2902 | -5.2650 | -0.9021 | 3.1741 |
Report data
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