GENERAL INFO
| Title: | MECP_c4_c5_T |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19843 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 32 H 42 B 1 Cu 1 F 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 | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2498.22619099 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2498.226191 | Eh |
Spin
S^2
S**2 before annihilation = 2.0263Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.7001 | -3.8776 | 1.8575 | 8.8192 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -226.4219 | -260.0343 | -247.7035 | 11.9872 | -20.2534 | -17.6936 |
Report data
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