GENERAL INFO
| Title: | TS_C70_beta |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1548 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Artigas, Albert |
| Formula: | C85H17NO2S |
| Calculation type: | Single point Structure |
| Method(s): | RM062X - 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 | o-DiChloroBenzene |
| Eps= 9.994900 | |
| Eps(inf)= 2.407152 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3852.40418523 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3852.4041852 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.2131 | -8.5141 | -0.9450 | 14.1109 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -459.2249 | -526.1960 | -510.5528 | 66.2930 | 9.1171 | -3.0437 |
Report data
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