GENERAL INFO
| Title: | TS5 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1341 |
| 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: | -992.590482273 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -992.5904823 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -34.2714 | 40.9131 | -30.4084 | 61.4254 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 69.2031 | 119.6559 | 71.1060 | -138.6502 | 151.9667 | -130.3248 |
Report data
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