GENERAL INFO

Title: Flufenoxuron_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344299
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H11ClF6N2O3
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: -2201.90192351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7375 -3.2317 -1.1723 6.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0686 -204.9965 -198.9972 23.7619 -5.1653 5.6197

JOB |

Energies

Energy Value Units
SCF Done: -2201.90192351 Eh
Zero-point correction 0.288264 Eh
Thermal correction to Energy 0.316352 Eh
Thermal correction to Enthalpy 0.317296 Eh
Thermal correction to Gibbs Free Energy 0.224117 Eh
Sum of electronic and zero-point Energies -2201.613659 Eh
Sum of electronic and thermal Energies -2201.585572 Eh
Sum of electronic and thermal Enthalpies -2201.584627 Eh
Sum of electronic and thermal Free Energies -2201.677806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7375 -3.2317 -1.1723 6.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0686 -204.9965 -198.9972 23.7619 -5.1653 5.6197

JOB |

Energies

Energy Value Units
SCF Done: -2201.90192351 Eh

Energy Value Units
HF -2201.9019235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7375 -3.2317 -1.1723 6.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0686 -204.9965 -198.9972 23.7619 -5.1653 5.6197

JOB |

Energies

Energy Value Units
SCF Done: -2201.90192351 Eh

Energy Value Units
HF -2201.9019235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7375 -3.2317 -1.1723 6.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0686 -204.9965 -198.9972 23.7619 -5.1653 5.6197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2202.02468558 Eh

Energy Value Units
HF -2202.0246856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5844 -3.0782 -1.1441 6.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3059 -203.4355 -197.9056 23.3436 -5.2082 5.6862

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