GENERAL INFO
| Title: | 5 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1342 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Miłaczewska, Anna |
| Formula: | C7H24N2O8 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - 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: | -992.628752157 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -992.6287522 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -39.4978 | 39.5761 | -28.9652 | 62.9708 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 118.5552 | 103.2902 | 46.1046 | -156.7973 | 161.2636 | -118.1924 |
Report data
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