GENERAL INFO
| Title: | htea_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97349 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C6H16N |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -292.989776426 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -292.9897764 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2060 | -6.2935 | -0.2097 | 6.3004 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.3425 | -28.2468 | -36.4641 | 0.1217 | -0.2131 | 0.2867 |
Report data
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