GENERAL INFO
| Title: | Cplx1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68719 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C4H2F9O |
| Calculation type: | Single point Structure |
| Method(s): | nosymm m06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1127.46416765 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1127.4641677 | Eh |
Spin
S^2
S**2 before annihilation = 0.7518Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8746 | -0.1618 | 0.6930 | 2.9614 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.3749 | -74.0883 | -76.9373 | 1.1372 | -4.9405 | 0.0796 |
Report data
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