GENERAL INFO

Title: norflurazon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358341
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: -1462.24502903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0538 -8.1149 2.2082 12.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1438 -123.2926 -122.4761 -1.9432 18.3883 8.7224

JOB |

Energies

Energy Value Units
SCF Done: -1462.24502903 Eh
Zero-point correction 0.200266 Eh
Thermal correction to Energy 0.218107 Eh
Thermal correction to Enthalpy 0.219051 Eh
Thermal correction to Gibbs Free Energy 0.150920 Eh
Sum of electronic and zero-point Energies -1462.044763 Eh
Sum of electronic and thermal Energies -1462.026922 Eh
Sum of electronic and thermal Enthalpies -1462.025978 Eh
Sum of electronic and thermal Free Energies -1462.094109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0538 -8.1149 2.2082 12.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1438 -123.2926 -122.4762 -1.9432 18.3883 8.7224

JOB |

Energies

Energy Value Units
SCF Done: -1462.24502903 Eh

Energy Value Units
HF -1462.245029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0538 -8.1149 2.2082 12.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1438 -123.2926 -122.4761 -1.9432 18.3883 8.7224

JOB |

Energies

Energy Value Units
SCF Done: -1462.24502903 Eh

Energy Value Units
HF -1462.245029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0538 -8.1149 2.2082 12.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1438 -123.2926 -122.4761 -1.9432 18.3883 8.7224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1462.31782800 Eh

Energy Value Units
HF -1462.317828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9379 -7.9732 2.2439 12.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8490 -122.8804 -121.8267 -2.1980 18.0401 8.6056

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