GENERAL INFO
| Title: | /hat_example nhc-bh3_nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327863 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C5H11BN2 |
| 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: | -331.524440609 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -331.5244406 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7993 | -8.5119 | -0.0000 | 8.5493 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -36.1634 | -64.3781 | -54.0078 | 2.3684 | 0.0000 | -0.0000 |
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