GENERAL INFO
| Title: | /37 38_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/474702 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C12H11BN3 |
| 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: | -652.969175309 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -652.9691753 | Eh |
Spin
S^2
S**2 before annihilation = 0.7633Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4037 | -2.7681 | -0.3855 | 2.8238 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.1572 | -92.8634 | -96.7319 | -2.2375 | 0.4094 | -3.3930 |
Report data
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