GENERAL INFO
| Title: | A6 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1675 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C65H60BeNO14 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -4810.97338101 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4810.973381 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1322 | 1.2867 | 3.3814 | 3.6203 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -354.5941 | -449.0856 | -440.9794 | -15.0197 | 15.7783 | -6.4818 |
Report data
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