GENERAL INFO
| Title: | /111 111_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476426 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C24H20BN2 |
| 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: | -1060.95077526 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1060.9507753 | Eh |
Spin
S^2
S**2 before annihilation = 0.7579Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0423 | 2.6254 | 1.4790 | 3.6402 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.7952 | -153.1105 | -156.8023 | -9.5679 | -2.5172 | -3.0744 |
Report data
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