GENERAL INFO
| Title: | ts-srt-biphcyc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96512 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C18H20Br |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylAcetamide |
| Eps= 37.781000 | |
| Eps(inf)= 2.067844 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3272.42082379 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3272.4208238 | Eh |
Spin
S^2
S**2 before annihilation = 0.7809Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4372 | 1.9640 | -2.0013 | 3.1509 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.7331 | -116.1894 | -127.5867 | -3.1501 | -4.4777 | 3.1962 |
Report data
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