GENERAL INFO

Title: butafenacil_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365470
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H18ClF3N2O6
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: -2094.15221461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5698 1.6885 -5.5826 7.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7927 -182.3109 -208.1507 9.6177 4.5212 3.7569

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Energies

Energy Value Units
SCF Done: -2094.15221461 Eh
Zero-point correction 0.361988 Eh
Thermal correction to Energy 0.392881 Eh
Thermal correction to Enthalpy 0.393825 Eh
Thermal correction to Gibbs Free Energy 0.296277 Eh
Sum of electronic and zero-point Energies -2093.790227 Eh
Sum of electronic and thermal Energies -2093.759334 Eh
Sum of electronic and thermal Enthalpies -2093.758390 Eh
Sum of electronic and thermal Free Energies -2093.855937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5698 1.6885 -5.5826 7.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7927 -182.3109 -208.1507 9.6178 4.5212 3.7569

JOB |

Energies

Energy Value Units
SCF Done: -2094.15221461 Eh

Energy Value Units
HF -2094.1522146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5698 1.6885 -5.5826 7.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7927 -182.3109 -208.1507 9.6177 4.5212 3.7569

JOB |

Energies

Energy Value Units
SCF Done: -2094.15221461 Eh

Energy Value Units
HF -2094.1522146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5698 1.6885 -5.5826 7.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7927 -182.3109 -208.1507 9.6177 4.5212 3.7569

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.26907014 Eh

Energy Value Units
HF -2094.2690701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6953 1.6415 -5.6295 7.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8692 -182.0592 -207.2749 10.1255 4.8480 3.6551

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