GENERAL INFO
| Title: | HNSi_s_v1_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36530 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C15H19NO2SiS |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -1476.41036068 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1476.4103607 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.4830 | -2.9079 | -5.6602 | 7.7841 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.6793 | -134.5361 | -144.3692 | -3.7183 | -9.8125 | -12.6735 |
Report data
This HTML file
