GENERAL INFO
| Title: | /54 54_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/475124 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C4H7BBrN2 |
| 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: | -2865.17002230 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2865.1700223 | Eh |
Spin
S^2
S**2 before annihilation = 0.7791Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1441 | -1.4780 | -0.4388 | 1.5485 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -67.0591 | -52.8436 | -63.1758 | 4.5652 | 1.1853 | 1.3616 |
Report data
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