GENERAL INFO

Title: norflurazon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358343
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: -1462.24520931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1550 5.7547 -4.0964 10.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2648 -121.4875 -122.2289 34.7319 0.8466 8.4761

JOB |

Energies

Energy Value Units
SCF Done: -1462.24520931 Eh
Zero-point correction 0.200616 Eh
Thermal correction to Energy 0.218248 Eh
Thermal correction to Enthalpy 0.219193 Eh
Thermal correction to Gibbs Free Energy 0.152954 Eh
Sum of electronic and zero-point Energies -1462.044594 Eh
Sum of electronic and thermal Energies -1462.026961 Eh
Sum of electronic and thermal Enthalpies -1462.026017 Eh
Sum of electronic and thermal Free Energies -1462.092255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1550 5.7547 -4.0964 10.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2648 -121.4875 -122.2289 34.7319 0.8466 8.4761

JOB |

Energies

Energy Value Units
SCF Done: -1462.24520931 Eh

Energy Value Units
HF -1462.2452093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1550 5.7547 -4.0964 10.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2648 -121.4875 -122.2289 34.7319 0.8466 8.4761

JOB |

Energies

Energy Value Units
SCF Done: -1462.24520931 Eh

Energy Value Units
HF -1462.2452093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1550 5.7547 -4.0964 10.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2648 -121.4875 -122.2289 34.7319 0.8466 8.4761

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1462.31795760 Eh

Energy Value Units
HF -1462.3179576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0464 5.7655 -4.0154 9.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8075 -121.0632 -121.6005 34.2574 0.6468 8.3422

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