GENERAL INFO
| Title: | FLUOfl_rad_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93304 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C20H15 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | td cam-b3lyp b3lyp nosymm - 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: | -770.762523963 | Eh |
Spin
S^2
S**2 before annihilation = 0.7905Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0359 | 0.0416 | 1.7219 | 1.7228 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.1168 | -107.4511 | -94.5857 | -2.7929 | 0.1799 | 0.2241 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -770.901072527 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -770.9010725 | Eh |
Spin
S^2
S**2 before annihilation = 0.7900Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0319 | 0.0380 | 1.7434 | 1.7441 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.1914 | -107.1954 | -94.3530 | -2.8312 | 0.1550 | 0.2014 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -771.369557943 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -771.3695579 | Eh |
Spin
S^2
S**2 before annihilation = 0.7675Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0322 | 0.0379 | 1.8618 | 1.8625 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.7872 | -107.5530 | -94.5858 | -2.7524 | 0.1566 | 0.2023 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -771.369557943 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -771.3695579 | Eh |
Spin
S^2
S**2 before annihilation = 0.7675Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0322 | 0.0379 | 1.8618 | 1.8625 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.7872 | -107.5530 | -94.5858 | -2.7524 | 0.1566 | 0.2023 |
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