GENERAL INFO
| Title: | /109 109_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/476362 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C16H21BN3O |
| 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: | -886.681305417 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -886.6813054 | Eh |
Spin
S^2
S**2 before annihilation = 0.7582Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0235 | -0.8242 | -1.9285 | 2.9142 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.4916 | -127.5739 | -131.2060 | 1.7485 | -1.8541 | -6.0139 |
Report data
This HTML file
