GENERAL INFO

Title: fluopicolide_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397327
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: -2403.60056801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 -4.4536 0.3704 4.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3587 -157.1044 -154.0327 34.2032 -1.2326 0.2441

JOB |

Energies

Energy Value Units
SCF Done: -2403.60056801 Eh
Zero-point correction 0.199243 Eh
Thermal correction to Energy 0.219994 Eh
Thermal correction to Enthalpy 0.220938 Eh
Thermal correction to Gibbs Free Energy 0.145425 Eh
Sum of electronic and zero-point Energies -2403.401325 Eh
Sum of electronic and thermal Energies -2403.380574 Eh
Sum of electronic and thermal Enthalpies -2403.379630 Eh
Sum of electronic and thermal Free Energies -2403.455143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 -4.4536 0.3704 4.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3587 -157.1044 -154.0327 34.2032 -1.2326 0.2441

JOB |

Energies

Energy Value Units
SCF Done: -2403.60056801 Eh

Energy Value Units
HF -2403.600568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 -4.4536 0.3704 4.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3587 -157.1044 -154.0327 34.2032 -1.2326 0.2441

JOB |

Energies

Energy Value Units
SCF Done: -2403.60056801 Eh

Energy Value Units
HF -2403.600568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 -4.4536 0.3704 4.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3587 -157.1044 -154.0327 34.2032 -1.2326 0.2441

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.68509858 Eh

Energy Value Units
HF -2403.6850986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0189 -4.4774 0.3683 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3672 -156.4717 -153.3567 33.2446 -1.1847 0.2428

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