GENERAL INFO
| Title: | /OH_borane/CO_2CHF2/BS2 TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446597 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C34H47CuF4N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3624.74166896 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3624.741669 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.4009 | 9.8545 | 9.1874 | 16.4285 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -223.0943 | -294.0857 | -195.6726 | -11.6559 | 46.8037 | 9.6197 |
Report data
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