GENERAL INFO

Title: Fipronil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352444
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H4Cl2F6N4OS
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: -2671.98509224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8019 -2.2625 -4.2557 8.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7566 -170.0435 -185.8876 -10.3037 -3.0614 -8.6779

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Energies

Energy Value Units
SCF Done: -2671.98509224 Eh
Zero-point correction 0.159264 Eh
Thermal correction to Energy 0.183529 Eh
Thermal correction to Enthalpy 0.184473 Eh
Thermal correction to Gibbs Free Energy 0.101085 Eh
Sum of electronic and zero-point Energies -2671.825828 Eh
Sum of electronic and thermal Energies -2671.801563 Eh
Sum of electronic and thermal Enthalpies -2671.800619 Eh
Sum of electronic and thermal Free Energies -2671.884007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8019 -2.2625 -4.2557 8.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7566 -170.0435 -185.8876 -10.3037 -3.0614 -8.6779

JOB |

Energies

Energy Value Units
SCF Done: -2671.98509224 Eh

Energy Value Units
HF -2671.9850922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8019 -2.2625 -4.2557 8.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7566 -170.0435 -185.8876 -10.3037 -3.0614 -8.6779

JOB |

Energies

Energy Value Units
SCF Done: -2671.98509224 Eh

Energy Value Units
HF -2671.9850922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8019 -2.2625 -4.2557 8.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7566 -170.0435 -185.8876 -10.3037 -3.0614 -8.6779

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2672.11142633 Eh

Energy Value Units
HF -2672.1114263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9762 -2.3628 -4.5026 8.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7303 -169.1451 -183.9600 -10.5626 -4.1922 -8.8387

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