GENERAL INFO

Title: butafenacil_CONF491_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365468
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: -2094.15159515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0694 -1.5029 3.3619 8.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4625 -183.9526 -188.0337 8.3869 -2.1265 -3.9756

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Energies

Energy Value Units
SCF Done: -2094.15159515 Eh
Zero-point correction 0.362070 Eh
Thermal correction to Energy 0.392893 Eh
Thermal correction to Enthalpy 0.393837 Eh
Thermal correction to Gibbs Free Energy 0.297264 Eh
Sum of electronic and zero-point Energies -2093.789525 Eh
Sum of electronic and thermal Energies -2093.758702 Eh
Sum of electronic and thermal Enthalpies -2093.757758 Eh
Sum of electronic and thermal Free Energies -2093.854331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0694 -1.5029 3.3619 8.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4625 -183.9526 -188.0337 8.3869 -2.1265 -3.9756

JOB |

Energies

Energy Value Units
SCF Done: -2094.15159515 Eh

Energy Value Units
HF -2094.1515951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0694 -1.5029 3.3619 8.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4625 -183.9526 -188.0337 8.3869 -2.1265 -3.9756

JOB |

Energies

Energy Value Units
SCF Done: -2094.15159515 Eh

Energy Value Units
HF -2094.1515951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0694 -1.5029 3.3619 8.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4625 -183.9526 -188.0337 8.3869 -2.1265 -3.9756

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2094.26830716 Eh

Energy Value Units
HF -2094.2683072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2274 -1.4866 3.4015 9.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5228 -183.6859 -187.4862 7.7890 -1.9202 -4.0741

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