GENERAL INFO
| Title: | /113 113_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476456 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C4H9BN3 |
| 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: | -346.914801780 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -346.9148018 | Eh |
Spin
S^2
S**2 before annihilation = 0.7574Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6782 | -2.5781 | 0.0004 | 3.0762 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.3778 | -58.9311 | -50.6356 | 4.1907 | -0.0002 | 0.0011 |
Report data
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