GENERAL INFO
| Title: | /SPE TS_A53AA_EXO_B |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/710 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Artigas, Albert |
| Formula: | C 20 H 25 N 1 O 4 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 7.790000 | |
| Eps(inf)= 1.408500 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1531.15423083 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1531.1542308 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6595 | -6.5767 | -1.3035 | 8.1647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.1341 | -162.6632 | -166.2354 | -17.6254 | 22.3886 | 1.6584 |
Report data
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