GENERAL INFO

Title: fluopicolide_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397330
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl3F3N2O
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

JOB |

Energies

Energy Value Units
SCF Done: -2403.60069185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -4.4912 -0.9892 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1671 -156.5025 -154.2328 -33.2940 -4.5934 -0.8582

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Energies

Energy Value Units
SCF Done: -2403.60069185 Eh
Zero-point correction 0.199289 Eh
Thermal correction to Energy 0.220014 Eh
Thermal correction to Enthalpy 0.220958 Eh
Thermal correction to Gibbs Free Energy 0.145351 Eh
Sum of electronic and zero-point Energies -2403.401403 Eh
Sum of electronic and thermal Energies -2403.380678 Eh
Sum of electronic and thermal Enthalpies -2403.379734 Eh
Sum of electronic and thermal Free Energies -2403.455341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -4.4912 -0.9892 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1671 -156.5025 -154.2328 -33.2940 -4.5934 -0.8582

JOB |

Energies

Energy Value Units
SCF Done: -2403.60069185 Eh

Energy Value Units
HF -2403.6006918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -4.4912 -0.9892 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1671 -156.5025 -154.2328 -33.2940 -4.5934 -0.8582

JOB |

Energies

Energy Value Units
SCF Done: -2403.60069185 Eh

Energy Value Units
HF -2403.6006918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -4.4912 -0.9892 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1671 -156.5025 -154.2328 -33.2940 -4.5934 -0.8582

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2403.68523165 Eh

Energy Value Units
HF -2403.6852316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8838 -4.4988 -0.9827 4.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1025 -155.9206 -153.5470 -32.4167 -4.4487 -0.8558

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