GENERAL INFO
| Title: | PPN-TZ-2-butanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327942 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C36H30NP2 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 2-Butanol |
| Eps= 15.944000 | |
| Eps(inf)= 1.953845 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2125.65595859 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2125.6559586 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.6661 | -7.2841 | 30.9091 | 31.9667 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -183.9123 | -176.5803 | 5.2735 | -9.2638 | 28.4622 | -48.2236 |
Report data
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