GENERAL INFO

Title: Fipronil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352445
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2671.98988268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2798 -2.5763 -3.9763 7.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4708 -170.4133 -184.0332 -8.5438 -2.9555 -9.4552

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Energies

Energy Value Units
SCF Done: -2671.98988268 Eh
Zero-point correction 0.159416 Eh
Thermal correction to Energy 0.182807 Eh
Thermal correction to Enthalpy 0.183751 Eh
Thermal correction to Gibbs Free Energy 0.103084 Eh
Sum of electronic and zero-point Energies -2671.830467 Eh
Sum of electronic and thermal Energies -2671.807075 Eh
Sum of electronic and thermal Enthalpies -2671.806131 Eh
Sum of electronic and thermal Free Energies -2671.886799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2798 -2.5763 -3.9763 7.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4708 -170.4133 -184.0332 -8.5438 -2.9555 -9.4552

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Energies

Energy Value Units
SCF Done: -2671.98988268 Eh

Energy Value Units
HF -2671.9898827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2798 -2.5763 -3.9763 7.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4708 -170.4133 -184.0332 -8.5438 -2.9555 -9.4552

JOB |

Energies

Energy Value Units
SCF Done: -2671.98988268 Eh

Energy Value Units
HF -2671.9898827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2798 -2.5763 -3.9763 7.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4708 -170.4133 -184.0332 -8.5438 -2.9555 -9.4552

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2672.11680323 Eh

Energy Value Units
HF -2672.1168032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4478 -2.6682 -4.1911 8.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1875 -169.5289 -182.1105 -8.9828 -3.9761 -9.5336

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