GENERAL INFO
| Title: | /other_bases/DABCO DABCO-proR-1-lowest_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53573 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C43H48CuN4O5S |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2857.76554084 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2857.7655408 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.0409 | 44.9136 | -21.4821 | 51.7287 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -233.5594 | 183.3799 | -204.3282 | 102.9125 | -64.2967 | -199.0383 |
Report data
This HTML file
