GENERAL INFO
| Title: | UVar3m2_rad_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93300 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C28H31N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | td cam-b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -1345.21946099 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1345.219461 | Eh |
Spin
S^2
S**2 before annihilation = 0.8093Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4179 | -0.1238 | 0.1592 | 0.4640 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -190.7319 | -201.1147 | -175.4262 | 0.1068 | -0.5818 | -4.0574 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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