GENERAL INFO

Title: FLUOar3m2_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93306
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H31N2O2
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: -1344.95240829 Eh

Spin

S^2

S**2 before annihilation = 0.8212

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4767 -0.1596 -0.1172 0.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2018 -198.3378 -174.4210 -0.1538 -0.3427 -3.3797

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

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: -1345.21544552 Eh

Energy Value Units
HF -1345.2154455 Eh

Spin

S^2

S**2 before annihilation = 0.8207

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4852 -0.1669 -0.1252 0.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0341 -198.4225 -174.3730 -0.2081 -0.4506 -3.3849

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1345.96547427 Eh

Energy Value Units
HF -1345.9654743 Eh

Spin

S^2

S**2 before annihilation = 0.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4802 -0.1797 -0.4302 0.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9678 -195.4883 -175.0472 -0.1350 -0.4033 -3.3207

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1345.96547427 Eh

Energy Value Units
HF -1345.9654743 Eh

Spin

S^2

S**2 before annihilation = 0.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4802 -0.1797 -0.4302 0.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9678 -195.4883 -175.0472 -0.1350 -0.4033 -3.3207

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