GENERAL INFO
| Title: | 1a_(SP) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/54289 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C11H12O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -577.107995165 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -577.1079952 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4982 | 0.0343 | -1.8177 | 1.8850 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.5112 | -73.3458 | -75.8916 | -1.9036 | 1.6161 | 1.8312 |
Report data
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