GENERAL INFO
| Title: | /Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP2-SP-Me MECP2-t-SP-Me |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5265 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Mudarra, Ángel Luís |
| Formula: | C 25 H 16 B 1 Br 9 Cu 1 N 7 O 2 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2234.25926275 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2234.2592628 | Eh |
Spin
S^2
S**2 before annihilation = 2.0247Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1113 | -2.1051 | 8.5545 | 9.3430 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -381.3734 | -339.4730 | -383.5622 | -3.2347 | -39.2158 | 5.2191 |
Report data
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