GENERAL INFO
| Title: | Coupled |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1643 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | montilla, marc |
| Formula: | C24H26HeN4O2 |
| 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: | -2682.51469512 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2682.5146951 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.2033 | -8.1596 | 4.9857 | 12.5988 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.7547 | -169.8516 | -145.6192 | 12.3271 | 5.4277 | 7.9597 |
Report data
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