GENERAL INFO

Title: pyraflufen-ethyl_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286352
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: -2210.19756964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5175 4.1543 1.9083 8.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7274 -146.3253 -166.5080 8.7654 9.6650 1.5900

JOB |

Energies

Energy Value Units
SCF Done: -2210.19756964 Eh
Zero-point correction 0.272649 Eh
Thermal correction to Energy 0.297941 Eh
Thermal correction to Enthalpy 0.298885 Eh
Thermal correction to Gibbs Free Energy 0.213492 Eh
Sum of electronic and zero-point Energies -2209.924921 Eh
Sum of electronic and thermal Energies -2209.899629 Eh
Sum of electronic and thermal Enthalpies -2209.898685 Eh
Sum of electronic and thermal Free Energies -2209.984077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5175 4.1543 1.9083 8.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7274 -146.3253 -166.5080 8.7654 9.6650 1.5900

JOB |

Energies

Energy Value Units
SCF Done: -2210.19756964 Eh

Energy Value Units
HF -2210.1975696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5175 4.1543 1.9083 8.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7274 -146.3253 -166.5080 8.7654 9.6650 1.5900

JOB |

Energies

Energy Value Units
SCF Done: -2210.19756964 Eh

Energy Value Units
HF -2210.1975696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5175 4.1543 1.9083 8.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7274 -146.3253 -166.5080 8.7654 9.6650 1.5900

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.29714882 Eh

Energy Value Units
HF -2210.2971488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4847 4.0307 1.9685 8.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5679 -145.9374 -165.5297 8.8694 9.7737 2.0338

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