GENERAL INFO
| Title: | 2g_(from_exo) |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3593 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C30H40O8 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 7.790000 | |
| Eps(inf)= 1.408500 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1769.81590232 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1769.8159023 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1659 | -4.1947 | -1.8800 | 5.5815 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -240.1662 | -199.3251 | -236.2278 | 4.1367 | 7.7343 | 7.3822 |
Report data
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