GENERAL INFO
| Title: | Reactant_complex |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1649 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | montilla, marc |
| Formula: | C24H26HeN6O2 |
| Calculation type: | Single point Structure |
| Method(s): | RrevTPSSrevTPSS - 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 | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2792.03130507 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2792.0313051 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7739 | -5.7017 | 3.0872 | 6.7221 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -160.4669 | -183.6812 | -154.9080 | -22.3696 | 2.4854 | 2.4111 |
Report data
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