GENERAL INFO
| Title: | system_with_ascorbate_TS-a |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/773 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Miłaczewska, Anna |
| Formula: | C49H69N5O18 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
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: | -3538.01192378 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3538.0119238 | Eh |
Spin
S^2
S**2 before annihilation = 0.7569Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3994 | 51.7897 | -53.9820 | 74.8465 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -429.9529 | -1038.1650 | -1088.9924 | 75.1287 | -36.3318 | 509.7914 |
Report data
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