GENERAL INFO
| Title: | /SPE TS_C2C3P_SPE |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1108 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 69 H 13 N 1 O 2 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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 | o-DiChloroBenzene |
| Eps= 9.994900 | |
| Eps(inf)= 2.407152 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3239.12503779 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3239.1250378 | Eh |
Spin
S^2
S**2 before annihilation = 2.0611Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.8253 | -0.3727 | 2.0157 | 9.0602 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -397.2384 | -417.0932 | -427.2825 | -7.0639 | 30.4783 | -2.9790 |
Report data
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