GENERAL INFO

Title: pyraflufen-ethyl_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365255
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: -2210.19240241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8009 0.9075 -0.6148 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0684 -170.4687 -158.0488 14.1820 7.9793 7.4599

JOB |

Energies

Energy Value Units
SCF Done: -2210.19240241 Eh
Zero-point correction 0.272214 Eh
Thermal correction to Energy 0.297695 Eh
Thermal correction to Enthalpy 0.298639 Eh
Thermal correction to Gibbs Free Energy 0.211914 Eh
Sum of electronic and zero-point Energies -2209.920188 Eh
Sum of electronic and thermal Energies -2209.894707 Eh
Sum of electronic and thermal Enthalpies -2209.893763 Eh
Sum of electronic and thermal Free Energies -2209.980488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8009 0.9075 -0.6148 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0684 -170.4687 -158.0488 14.1820 7.9793 7.4599

JOB |

Energies

Energy Value Units
SCF Done: -2210.19240241 Eh

Energy Value Units
HF -2210.1924024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8009 0.9075 -0.6148 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0684 -170.4687 -158.0488 14.1820 7.9793 7.4599

JOB |

Energies

Energy Value Units
SCF Done: -2210.19240241 Eh

Energy Value Units
HF -2210.1924024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8009 0.9075 -0.6148 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0684 -170.4687 -158.0488 14.1820 7.9793 7.4599

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.29149764 Eh

Energy Value Units
HF -2210.2914976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8658 0.7241 -0.4841 2.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3075 -170.1752 -157.3387 14.0202 7.5478 7.5094

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