GENERAL INFO
| Title: | D₃_(SP) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/54301 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C47H57O12Rh2 |
| 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 | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2949.87011684 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2949.8701168 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6921 | 10.6771 | -7.0322 | 12.8964 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -326.5174 | -335.1057 | -340.1581 | 5.1105 | -4.2826 | -9.1462 |
Report data
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