GENERAL INFO
| Title: | TS6B |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1330 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Miłaczewska, Anna |
| Formula: | C7H21N2O7 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 4.000000 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -915.656527294 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -915.6565273 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.4653 | 17.9988 | -11.2895 | 26.2790 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.3792 | -9.7106 | -60.5687 | -45.7575 | 46.2248 | -43.8623 |
Report data
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