GENERAL INFO
| Title: | /N_hexane Phrad |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6243 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 6 H 5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | n-Hexane |
| Eps= 1.881900 | |
| Eps(inf)= 1.890350 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -231.634151943 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -231.6341519 | Eh |
Spin
S^2
S**2 before annihilation = 0.7572Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5315 | -0.9205 | 0.0007 | 1.0629 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.9200 | -35.2134 | -39.5994 | 0.9080 | 0.0024 | -0.0022 |
Report data
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