GENERAL INFO
| Title: | /xat_hat_mechanism Ar-CF3_nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327839 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C8H4F6 |
| 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: | -906.459412918 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -906.4594129 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0288 | 3.1805 | -0.0340 | 3.1808 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.8408 | -67.2419 | -79.3047 | 0.1497 | -0.3277 | 0.0532 |
Report data
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