GENERAL INFO
| Title: | M-5trans-TZ-2-butanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327943 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C37H54Cl3HfN2O3 |
| 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: | -3205.66461917 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3205.6646192 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.6056 | -9.1854 | -7.6051 | 15.9589 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -327.0619 | -378.4528 | -322.7081 | 10.9188 | -3.8467 | -10.1423 |
Report data
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