GENERAL INFO
| Title: | TS4B |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1334 |
| 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: | -915.657927433 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -915.6579274 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -19.9819 | 16.1099 | -18.3140 | 31.5310 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 8.5440 | -16.6554 | 30.2416 | -66.4293 | 80.8546 | -46.1462 |
Report data
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