GENERAL INFO
| Title: | /Redox A__SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53590 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C11H7O3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -649.348362568 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -649.3483626 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.2359 | -9.3045 | 1.8581 | 17.1081 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.2517 | -89.1175 | -91.2557 | 19.2236 | 7.4427 | 2.0069 |
Report data
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