GENERAL INFO
| Title: | /Marcus_Theory/SET/Landa_Solvent C2_solv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494991 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio: Sampedro, Diego: Sanosa, Nil |
| Formula: | C17H17NO3 |
| Calculation type: | Single point Structure |
| Method(s): | wB97xD nosymm - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -937.474785421 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -937.4747854 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7167 | 4.3141 | 2.2870 | 5.1758 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.8215 | -117.7328 | -116.8118 | -5.7214 | -10.7156 | -2.9766 |
Report data
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