GENERAL INFO

Title: pyraflufen-ethyl_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365259
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: -2210.19287942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6559 3.5140 -2.5430 9.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5130 -146.9884 -166.2497 -5.6033 9.4632 -3.3104

JOB |

Energies

Energy Value Units
SCF Done: -2210.19287942 Eh
Zero-point correction 0.272307 Eh
Thermal correction to Energy 0.297606 Eh
Thermal correction to Enthalpy 0.298550 Eh
Thermal correction to Gibbs Free Energy 0.213312 Eh
Sum of electronic and zero-point Energies -2209.920573 Eh
Sum of electronic and thermal Energies -2209.895274 Eh
Sum of electronic and thermal Enthalpies -2209.894330 Eh
Sum of electronic and thermal Free Energies -2209.979568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6559 3.5140 -2.5430 9.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5130 -146.9884 -166.2497 -5.6033 9.4632 -3.3104

JOB |

Energies

Energy Value Units
SCF Done: -2210.19287942 Eh

Energy Value Units
HF -2210.1928794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6559 3.5140 -2.5430 9.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5130 -146.9884 -166.2497 -5.6033 9.4632 -3.3104

JOB |

Energies

Energy Value Units
SCF Done: -2210.19287942 Eh

Energy Value Units
HF -2210.1928794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6559 3.5140 -2.5430 9.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5130 -146.9884 -166.2497 -5.6033 9.4632 -3.3104

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.29188318 Eh

Energy Value Units
HF -2210.2918832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6168 3.3902 -2.6117 9.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3046 -146.5121 -165.3188 -5.7239 9.5932 -3.7814

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