GENERAL INFO

Title: pyraflufen-ethyl_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365263
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2210.19756970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5189 4.1529 1.9070 8.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7366 -146.3265 -166.5062 -8.7568 -9.6684 1.5917

JOB |

Energies

Energy Value Units
SCF Done: -2210.19756970 Eh
Zero-point correction 0.272652 Eh
Thermal correction to Energy 0.297942 Eh
Thermal correction to Enthalpy 0.298886 Eh
Thermal correction to Gibbs Free Energy 0.213511 Eh
Sum of electronic and zero-point Energies -2209.924918 Eh
Sum of electronic and thermal Energies -2209.899628 Eh
Sum of electronic and thermal Enthalpies -2209.898684 Eh
Sum of electronic and thermal Free Energies -2209.984059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5189 4.1529 1.9070 8.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7366 -146.3265 -166.5062 -8.7568 -9.6684 1.5917

JOB |

Energies

Energy Value Units
SCF Done: -2210.19756970 Eh

Energy Value Units
HF -2210.1975697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5189 4.1529 1.9070 8.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7366 -146.3265 -166.5062 -8.7568 -9.6684 1.5917

JOB |

Energies

Energy Value Units
SCF Done: -2210.19756970 Eh

Energy Value Units
HF -2210.1975697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5189 4.1529 1.9070 8.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7366 -146.3265 -166.5062 -8.7568 -9.6684 1.5917

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.29714987 Eh

Energy Value Units
HF -2210.2971499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4861 4.0293 1.9672 8.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5770 -145.9386 -165.5279 -8.8607 -9.7769 2.0354

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