GENERAL INFO
| Title: | /124 124_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476703 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C5H13BN |
| 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: | -277.918776831 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -277.9187768 | Eh |
Spin
S^2
S**2 before annihilation = 0.7531Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3800 | -3.8118 | 0.7958 | 4.5637 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.3080 | -52.9992 | -45.3928 | -1.2536 | 0.0132 | 1.7023 |
Report data
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