GENERAL INFO

Title: pyraflufen-ethyl_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365256
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl2F3N2O4
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: -2210.19269898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5925 5.6745 5.2500 10.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3353 -147.3062 -164.7561 5.2228 -0.1027 2.2508

JOB |

Energies

Energy Value Units
SCF Done: -2210.19269898 Eh
Zero-point correction 0.272463 Eh
Thermal correction to Energy 0.297740 Eh
Thermal correction to Enthalpy 0.298685 Eh
Thermal correction to Gibbs Free Energy 0.213260 Eh
Sum of electronic and zero-point Energies -2209.920236 Eh
Sum of electronic and thermal Energies -2209.894959 Eh
Sum of electronic and thermal Enthalpies -2209.894014 Eh
Sum of electronic and thermal Free Energies -2209.979439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5925 5.6745 5.2499 10.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3353 -147.3062 -164.7561 5.2228 -0.1027 2.2508

JOB |

Energies

Energy Value Units
SCF Done: -2210.19269898 Eh

Energy Value Units
HF -2210.192699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5925 5.6745 5.2500 10.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3353 -147.3062 -164.7561 5.2228 -0.1027 2.2508

JOB |

Energies

Energy Value Units
SCF Done: -2210.19269898 Eh

Energy Value Units
HF -2210.192699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5925 5.6745 5.2500 10.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3353 -147.3062 -164.7561 5.2228 -0.1027 2.2508

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.29177178 Eh

Energy Value Units
HF -2210.2917718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5833 5.5323 5.2764 10.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9581 -146.9419 -163.8174 5.4118 0.2869 2.6140

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