GENERAL INFO
| Title: | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate2_FAIL Carbonate2_FAIL |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8085 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 31 H 36 Al 1 N 1 O 7 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | wb97xd nosymm - 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: | -2026.89415987 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2050 | 6.0980 | 5.6864 | 8.3404 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -227.7567 | -102.8970 | -201.4006 | 2.8928 | 22.4505 | 62.5495 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2026.89415987 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2050 | 6.0980 | 5.6864 | 8.3404 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -227.7566 | -102.8967 | -201.4007 | 2.8929 | 22.4505 | 62.5493 |
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