GENERAL INFO
| Title: | SP_ar2dmn2obn |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93340 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C25H30N2O |
| 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 | Ethanol |
| Eps= 24.852000 | |
| Eps(inf)= 1.852593 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1155.79895047 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1155.7989505 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0384 | -2.4954 | 3.2693 | 4.5902 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.6283 | -146.5706 | -170.9193 | -7.2428 | 2.9031 | -7.5589 |
Report data
This HTML file
