GENERAL INFO
| Title: | TS6-7-TZ-2-butanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327935 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C43H64Cl3HfN2O4 |
| 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: | -3515.23440436 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3515.2344044 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0047 | -29.8486 | -13.3657 | 32.7658 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -465.5665 | -548.0113 | -402.7148 | 5.3204 | 10.2713 | -89.9803 |
Report data
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