GENERAL INFO

Title: butafenacil_CONF255_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365469
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: -2094.15153646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3036 -1.1387 3.0430 8.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9819 -183.9912 -187.8907 10.3963 -1.9331 -3.8351

JOB |

Energies

Energy Value Units
SCF Done: -2094.15153646 Eh
Zero-point correction 0.361960 Eh
Thermal correction to Energy 0.392831 Eh
Thermal correction to Enthalpy 0.393775 Eh
Thermal correction to Gibbs Free Energy 0.296350 Eh
Sum of electronic and zero-point Energies -2093.789576 Eh
Sum of electronic and thermal Energies -2093.758705 Eh
Sum of electronic and thermal Enthalpies -2093.757761 Eh
Sum of electronic and thermal Free Energies -2093.855186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3036 -1.1387 3.0430 8.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9819 -183.9912 -187.8907 10.3963 -1.9331 -3.8351

JOB |

Energies

Energy Value Units
SCF Done: -2094.15153646 Eh

Energy Value Units
HF -2094.1515365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3036 -1.1387 3.0430 8.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9820 -183.9912 -187.8907 10.3963 -1.9331 -3.8352

JOB |

Energies

Energy Value Units
SCF Done: -2094.15153646 Eh

Energy Value Units
HF -2094.1515365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3036 -1.1387 3.0430 8.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9820 -183.9912 -187.8907 10.3963 -1.9331 -3.8352

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.26825398 Eh

Energy Value Units
HF -2094.268254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4659 -1.1233 3.0788 9.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0413 -183.7439 -187.3388 9.7973 -1.7292 -3.9446

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