GENERAL INFO
| Title: | /CHCl3/ActiveCatalyst/CHCl3 CHCl3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451825 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | CHCl3 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1419.37598082 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1419.3759808 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3840 | 0.0006 | -0.0001 | 1.3840 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.2854 | -43.8047 | -43.8054 | -1.0033 | 0.0081 | -0.0001 |
Report data
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