GENERAL INFO
| Title: | tsc60cn_attack5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92793 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C121N |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Frozen section
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4665.52427598 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 24.1663 | 4.0300 | -1.6451 | 24.5552 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -910.8060 | -695.8730 | -686.8401 | -35.8307 | 11.0204 | 0.3175 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4665.50826145 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 24.1661 | 4.0301 | -1.6450 | 24.5550 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -910.8065 | -695.8733 | -686.8407 | -35.8301 | 11.0200 | 0.3175 |
Report data
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