GENERAL INFO
| Title: | /xat_hat_mechanism nhc-bh2_k2co3_ts_nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327841 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C6H11BN2O3K2 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1795.35047911 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1795.3504791 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.7742 | 10.2255 | -17.4093 | 21.6352 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -49.1042 | -88.4284 | -116.5102 | -27.7030 | -6.3341 | 9.9290 |
Report data
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