GENERAL INFO
| Title: | SP_ar2dmnomeobn_meoh_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93322 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C25H31NO3 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | MethylButanoate |
| Eps= 5.560700 | |
| Eps(inf)= 1.925989 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1252.12903905 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1252.1290391 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1205 | -4.2970 | 3.8996 | 6.5885 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.0257 | -150.7224 | -173.3333 | 3.7700 | -7.2727 | -6.0193 |
Report data
This HTML file
