GENERAL INFO
| Title: | TS5_prim |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1338 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Miłaczewska, Anna |
| Formula: | C7H22N2O7 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -916.099969913 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -916.0999699 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -35.4008 | 32.4416 | -36.3295 | 60.2122 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 95.1345 | 38.6331 | 100.2133 | -111.6215 | 146.4395 | -130.5003 |
Report data
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