GENERAL INFO

Title: diflufenican_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278217
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H11F5N2O2
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: -1490.30422788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9533 -0.3712 4.8800 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8794 -149.1626 -148.3157 -12.3668 -8.4566 -9.6862

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Energies

Energy Value Units
SCF Done: -1490.30422788 Eh
Zero-point correction 0.267552 Eh
Thermal correction to Energy 0.290478 Eh
Thermal correction to Enthalpy 0.291422 Eh
Thermal correction to Gibbs Free Energy 0.210405 Eh
Sum of electronic and zero-point Energies -1490.036676 Eh
Sum of electronic and thermal Energies -1490.013750 Eh
Sum of electronic and thermal Enthalpies -1490.012806 Eh
Sum of electronic and thermal Free Energies -1490.093822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9533 -0.3712 4.8800 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8794 -149.1626 -148.3157 -12.3668 -8.4566 -9.6862

JOB |

Energies

Energy Value Units
SCF Done: -1490.30422788 Eh

Energy Value Units
HF -1490.3042279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9533 -0.3712 4.8800 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8794 -149.1626 -148.3157 -12.3669 -8.4566 -9.6862

JOB |

Energies

Energy Value Units
SCF Done: -1490.30422788 Eh

Energy Value Units
HF -1490.3042279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9533 -0.3712 4.8800 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8794 -149.1626 -148.3157 -12.3669 -8.4566 -9.6862

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1490.40436697 Eh

Energy Value Units
HF -1490.404367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9050 -0.4729 4.6929 5.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9793 -148.8877 -147.8521 -12.3634 -8.2968 -9.3852

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