GENERAL INFO

Title: norflurazon_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358342
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9ClF3N3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1462.24516152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2326 -8.0934 2.2382 12.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9035 -123.2691 -122.2897 2.1249 -17.4761 8.7867

JOB |

Energies

Energy Value Units
SCF Done: -1462.24516152 Eh
Zero-point correction 0.200282 Eh
Thermal correction to Energy 0.218088 Eh
Thermal correction to Enthalpy 0.219032 Eh
Thermal correction to Gibbs Free Energy 0.151410 Eh
Sum of electronic and zero-point Energies -1462.044880 Eh
Sum of electronic and thermal Energies -1462.027074 Eh
Sum of electronic and thermal Enthalpies -1462.026129 Eh
Sum of electronic and thermal Free Energies -1462.093751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2326 -8.0934 2.2382 12.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9035 -123.2691 -122.2897 2.1249 -17.4761 8.7867

JOB |

Energies

Energy Value Units
SCF Done: -1462.24516152 Eh

Energy Value Units
HF -1462.2451615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2326 -8.0934 2.2382 12.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9035 -123.2691 -122.2897 2.1249 -17.4761 8.7867

JOB |

Energies

Energy Value Units
SCF Done: -1462.24516152 Eh

Energy Value Units
HF -1462.2451615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2326 -8.0934 2.2382 12.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9035 -123.2691 -122.2897 2.1249 -17.4761 8.7867

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1462.31791936 Eh

Energy Value Units
HF -1462.3179194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1064 -7.9630 2.2636 12.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5261 -122.8838 -121.6497 2.3325 -17.1722 8.6471

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