GENERAL INFO
| Title: | /121 121_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476638 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C15H19BO3P |
| 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: | -1174.99758176 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1174.9975818 | Eh |
Spin
S^2
S**2 before annihilation = 0.7680Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0842 | -3.8178 | 0.4122 | 3.8409 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.1421 | -114.5813 | -122.2539 | -2.2102 | 1.0830 | 2.0405 |
Report data
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