GENERAL INFO
| Title: | /120 120_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476616 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C24H21BP |
| 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: | -1293.40123483 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1293.4012348 | Eh |
Spin
S^2
S**2 before annihilation = 0.7704Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.2286 | -0.2482 | 3.1069 | 5.2532 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -153.7035 | -148.1535 | -152.9164 | -0.5121 | 5.6840 | -1.0522 |
Report data
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