GENERAL INFO
| Title: | /EZ_substrate 1t_EZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20578 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C13H14INO2 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -720.146633993 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -720.146634 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4175 | -3.4834 | 4.5121 | 6.6463 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.2289 | -122.0572 | -92.9991 | -19.5897 | 15.2976 | 7.2752 |
Report data
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