GENERAL INFO

Title: butafenacil_CONF400_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365465
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: -2094.14587442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2538 -3.0832 0.2043 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1287 -183.5437 -194.7523 2.2890 24.5443 -5.8093

JOB |

Energies

Energy Value Units
SCF Done: -2094.14587442 Eh
Zero-point correction 0.361861 Eh
Thermal correction to Energy 0.392662 Eh
Thermal correction to Enthalpy 0.393606 Eh
Thermal correction to Gibbs Free Energy 0.297232 Eh
Sum of electronic and zero-point Energies -2093.784013 Eh
Sum of electronic and thermal Energies -2093.753213 Eh
Sum of electronic and thermal Enthalpies -2093.752268 Eh
Sum of electronic and thermal Free Energies -2093.848642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2538 -3.0832 0.2043 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1287 -183.5437 -194.7523 2.2890 24.5443 -5.8093

JOB |

Energies

Energy Value Units
SCF Done: -2094.14587442 Eh

Energy Value Units
HF -2094.1458744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2538 -3.0832 0.2043 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1287 -183.5437 -194.7523 2.2890 24.5443 -5.8093

JOB |

Energies

Energy Value Units
SCF Done: -2094.14587442 Eh

Energy Value Units
HF -2094.1458744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2538 -3.0832 0.2043 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1287 -183.5437 -194.7523 2.2890 24.5443 -5.8093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.26211670 Eh

Energy Value Units
HF -2094.2621167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4044 -3.0547 0.2734 8.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3018 -183.2864 -194.0715 2.8655 24.4781 -5.8933

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