GENERAL INFO
| Title: | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-t-SP-H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5321 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Mudarra, Ángel Luís |
| Formula: | C 24 H 14 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: | -2194.92153720 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2194.9215372 | Eh |
Spin
S^2
S**2 before annihilation = 2.0572Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.3585 | -4.6038 | -5.9350 | 7.8728 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -319.2667 | -358.2147 | -380.5930 | 2.5689 | -16.3920 | -6.4788 |
Report data
This HTML file
