GENERAL INFO

Title: flufenacet_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256837
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F4N3O2S
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: -1653.98920718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2019 -0.8934 -2.5769 7.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7934 -151.9588 -140.1821 -12.6930 -2.3787 7.0051

JOB |

Energies

Energy Value Units
SCF Done: -1653.98920718 Eh
Zero-point correction 0.262943 Eh
Thermal correction to Energy 0.285214 Eh
Thermal correction to Enthalpy 0.286158 Eh
Thermal correction to Gibbs Free Energy 0.207204 Eh
Sum of electronic and zero-point Energies -1653.726264 Eh
Sum of electronic and thermal Energies -1653.703993 Eh
Sum of electronic and thermal Enthalpies -1653.703049 Eh
Sum of electronic and thermal Free Energies -1653.782003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2019 -0.8934 -2.5769 7.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7934 -151.9588 -140.1821 -12.6930 -2.3787 7.0051

JOB |

Energies

Energy Value Units
SCF Done: -1653.98920718 Eh

Energy Value Units
HF -1653.9892072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2019 -0.8934 -2.5769 7.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7934 -151.9588 -140.1821 -12.6929 -2.3787 7.0051

JOB |

Energies

Energy Value Units
SCF Done: -1653.98920718 Eh

Energy Value Units
HF -1653.9892072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2019 -0.8934 -2.5769 7.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7934 -151.9588 -140.1821 -12.6929 -2.3787 7.0051

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1654.08135457 Eh

Energy Value Units
HF -1654.0813546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1365 -0.9489 -2.5695 7.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0821 -150.9794 -139.3639 -12.1287 -2.5286 6.8805

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