GENERAL INFO
| Title: | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC4/No_Opt 1_74 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/7850 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 31 H 36 Al 1 N 1 O 7 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Butanone |
| Eps= 18.246000 | |
| Eps(inf)= 1.901089 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2026.13345499 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2026.133455 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2335 | 5.5721 | 6.0492 | 8.2277 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -226.4678 | -114.8377 | -187.0169 | -3.9875 | 34.4368 | 60.8418 |
Report data
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