GENERAL INFO
| Title: | /116 116_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476523 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C31H27BP |
| 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: | -1563.81545689 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1563.8154569 | Eh |
Spin
S^2
S**2 before annihilation = 0.7870Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6007 | -4.0730 | 1.1322 | 4.5203 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -190.2621 | -190.7545 | -188.3246 | -0.6178 | 2.5204 | -0.2306 |
Report data
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