GENERAL INFO
| Title: | /screening/B7 B7-BH2_plus_nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327745 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C27H38BN2 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -1186.03721910 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1186.0372191 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0101 | 0.0811 | 3.2774 | 3.2784 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -141.0200 | -155.3254 | -171.8866 | -0.1335 | 0.0158 | 0.2986 |
Report data
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