GENERAL INFO
| Title: | TS1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1648 |
| 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: | -2791.99009567 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2791.9900957 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7036 | -6.2964 | 4.4496 | 7.8959 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -165.5913 | -178.8967 | -154.1394 | -20.2183 | 6.3398 | 5.5192 |
Report data
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