GENERAL INFO
| Title: | /98 98_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476135 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C11H23BNO |
| 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: | -587.840016102 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -587.8400161 | Eh |
Spin
S^2
S**2 before annihilation = 0.7529Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4563 | 2.2626 | 0.7924 | 5.9598 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.2812 | -95.0864 | -86.3142 | -16.2997 | -2.4982 | 2.7174 |
Report data
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