GENERAL INFO

Title: FLUOrefdiarcn_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93303
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H14NO2
Calculation type: Geometry optimization Minimum
Method(s): td cam-b3lyp b3lyp nosymm - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -822.915055252 Eh

Spin

S^2

S**2 before annihilation = 0.8078

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 0.0042 -3.9030 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8301 -56.8675 -133.2828 8.4835 0.3952 0.3169

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: -823.084806809 Eh

Energy Value Units
HF -823.0848068 Eh

Spin

S^2

S**2 before annihilation = 0.8075

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0794 0.0041 -3.8855 3.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8843 -57.0886 -133.1549 8.5407 0.3906 0.3183

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -823.528198117 Eh

Energy Value Units
HF -823.5281981 Eh

Spin

S^2

S**2 before annihilation = 0.7734

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 0.0041 -4.1594 4.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5508 -55.6653 -133.3562 8.2693 0.4018 0.3179

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -823.528198117 Eh

Energy Value Units
HF -823.5281981 Eh

Spin

S^2

S**2 before annihilation = 0.7734

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 0.0041 -4.1594 4.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5508 -55.6653 -133.3562 8.2693 0.4018 0.3179

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