GENERAL INFO
| Title: | 6B |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1331 |
| 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: | -915.671881214 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -915.6718812 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.8385 | 19.7099 | -12.3333 | 27.0572 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -33.7292 | 4.9465 | -48.4979 | -48.8696 | 42.8876 | -58.7470 |
Report data
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