GENERAL INFO
| Title: | /53 53_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/475102 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C10H12BN2O |
| 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: | -597.857589304 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -597.8575893 | Eh |
Spin
S^2
S**2 before annihilation = 0.7613Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0919 | -1.1384 | 1.0606 | 3.4613 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -51.2645 | -77.8484 | -87.7122 | 4.5661 | 1.9137 | -0.8179 |
Report data
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