GENERAL INFO

Title: diflufenican_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358399
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: -1490.30672305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 -1.1789 1.3202 5.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6236 -164.1219 -157.4115 4.6806 -2.1674 11.6632

JOB |

Energies

Energy Value Units
SCF Done: -1490.30672305 Eh
Zero-point correction 0.267964 Eh
Thermal correction to Energy 0.290730 Eh
Thermal correction to Enthalpy 0.291674 Eh
Thermal correction to Gibbs Free Energy 0.213333 Eh
Sum of electronic and zero-point Energies -1490.038759 Eh
Sum of electronic and thermal Energies -1490.015993 Eh
Sum of electronic and thermal Enthalpies -1490.015049 Eh
Sum of electronic and thermal Free Energies -1490.093390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 -1.1789 1.3202 5.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6236 -164.1219 -157.4115 4.6806 -2.1674 11.6632

JOB |

Energies

Energy Value Units
SCF Done: -1490.30672305 Eh

Energy Value Units
HF -1490.306723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 -1.1789 1.3202 5.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6236 -164.1219 -157.4115 4.6806 -2.1674 11.6632

JOB |

Energies

Energy Value Units
SCF Done: -1490.30672305 Eh

Energy Value Units
HF -1490.306723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 -1.1789 1.3202 5.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6236 -164.1219 -157.4115 4.6806 -2.1674 11.6632

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.40773611 Eh

Energy Value Units
HF -1490.4077361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2550 1.2517 -1.0558 5.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1459 -162.9768 -156.7050 -4.6065 1.8126 11.2829

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