GENERAL INFO
| Title: | /side_reactions sp_I8 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103296 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | CH5O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
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: | -116.189303727 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -116.1893037 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7027 | -0.0005 | 1.5476 | 2.3009 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.7708 | -8.2828 | -11.5506 | 0.0007 | -1.9678 | 0.0004 |
Report data
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