GENERAL INFO
| Title: | /HFIP_mechanism sp_²R1a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103289 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C6H7N2O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiChloroEthane |
| Eps= 10.125000 | |
| Eps(inf)= 2.087447 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -568.115899240 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -568.1158992 | Eh |
Spin
S^2
S**2 before annihilation = 0.7551Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.8754 | -0.0009 | 0.6880 | 12.8938 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.0676 | -58.2950 | -64.2658 | -0.0102 | 7.5179 | 0.0033 |
Report data
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