GENERAL INFO
| Title: | tsc120cn_2_dissoc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92798 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C121NNa |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -4827.76854266 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.5742 | -17.6978 | 0.1350 | 19.2509 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -713.6190 | -566.1169 | -687.7138 | -50.3087 | 0.9418 | -1.7372 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4827.81205029 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.5752 | -17.6985 | 0.1359 | 19.2520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -713.6422 | -566.1187 | -687.7213 | -50.3133 | 0.9431 | -1.7329 |
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