GENERAL INFO

Title: butafenacil_CONF491_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365464
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2094.14504084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8730 -1.7880 3.9204 9.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1758 -182.5208 -188.8391 7.8655 -3.9601 -4.3023

JOB |

Energies

Energy Value Units
SCF Done: -2094.14504084 Eh
Zero-point correction 0.361842 Eh
Thermal correction to Energy 0.392637 Eh
Thermal correction to Enthalpy 0.393581 Eh
Thermal correction to Gibbs Free Energy 0.296855 Eh
Sum of electronic and zero-point Energies -2093.783199 Eh
Sum of electronic and thermal Energies -2093.752404 Eh
Sum of electronic and thermal Enthalpies -2093.751460 Eh
Sum of electronic and thermal Free Energies -2093.848185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8730 -1.7880 3.9204 9.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1759 -182.5208 -188.8391 7.8655 -3.9601 -4.3023

JOB |

Energies

Energy Value Units
SCF Done: -2094.14504084 Eh

Energy Value Units
HF -2094.1450408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8730 -1.7880 3.9204 9.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1758 -182.5208 -188.8391 7.8655 -3.9601 -4.3023

JOB |

Energies

Energy Value Units
SCF Done: -2094.14504084 Eh

Energy Value Units
HF -2094.1450408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8730 -1.7880 3.9204 9.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1759 -182.5208 -188.8391 7.8655 -3.9601 -4.3023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.26130762 Eh

Energy Value Units
HF -2094.2613076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0496 -1.7669 3.9797 10.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3968 -182.2293 -188.2679 7.2728 -3.7818 -4.3927

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