GENERAL INFO
| Title: | 4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9222 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 24 H 20 |
| Calculation type: | Single point Structure |
| Method(s): | RB97D - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | o-Xylene |
| Eps= 2.545400 | |
| Eps(inf)= 2.266530 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -926.169842697 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -926.1698427 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3001 | 0.1524 | -0.0855 | 0.3473 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.9607 | -129.2733 | -141.7019 | 1.4651 | -3.4501 | -1.5124 |
Report data
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