GENERAL INFO

Title: epyrifenacil_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365419
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.68304974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7196 5.5553 -1.8126 8.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7674 -198.6087 -209.7311 -3.2422 -16.6987 9.0145

JOB |

Energies

Energy Value Units
SCF Done: -2285.68304974 Eh
Zero-point correction 0.357212 Eh
Thermal correction to Energy 0.388466 Eh
Thermal correction to Enthalpy 0.389410 Eh
Thermal correction to Gibbs Free Energy 0.292289 Eh
Sum of electronic and zero-point Energies -2285.325838 Eh
Sum of electronic and thermal Energies -2285.294584 Eh
Sum of electronic and thermal Enthalpies -2285.293639 Eh
Sum of electronic and thermal Free Energies -2285.390761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7196 5.5553 -1.8126 8.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7674 -198.6087 -209.7311 -3.2422 -16.6987 9.0145

JOB |

Energies

Energy Value Units
SCF Done: -2285.68304974 Eh

Energy Value Units
HF -2285.6830497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7196 5.5553 -1.8126 8.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7674 -198.6087 -209.7311 -3.2422 -16.6987 9.0145

JOB |

Energies

Energy Value Units
SCF Done: -2285.68304974 Eh

Energy Value Units
HF -2285.6830497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7196 5.5553 -1.8126 8.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7674 -198.6087 -209.7311 -3.2422 -16.6987 9.0145

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2285.81402810 Eh

Energy Value Units
HF -2285.8140281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7854 5.4066 -1.9749 8.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3463 -197.8996 -209.0347 -3.1925 -16.3312 8.4969

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