GENERAL INFO

Title: pyraflufen-ethyl_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286351
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: -2210.19747193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 0.8367 0.0096 1.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4728 -171.0219 -157.4115 14.2707 6.6423 5.8048

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Energies

Energy Value Units
SCF Done: -2210.19747193 Eh
Zero-point correction 0.272518 Eh
Thermal correction to Energy 0.297912 Eh
Thermal correction to Enthalpy 0.298857 Eh
Thermal correction to Gibbs Free Energy 0.213396 Eh
Sum of electronic and zero-point Energies -2209.924954 Eh
Sum of electronic and thermal Energies -2209.899559 Eh
Sum of electronic and thermal Enthalpies -2209.898615 Eh
Sum of electronic and thermal Free Energies -2209.984076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 0.8367 0.0096 1.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4728 -171.0219 -157.4115 14.2707 6.6423 5.8048

JOB |

Energies

Energy Value Units
SCF Done: -2210.19747193 Eh

Energy Value Units
HF -2210.1974719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 0.8367 0.0096 1.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4728 -171.0219 -157.4115 14.2707 6.6423 5.8048

JOB |

Energies

Energy Value Units
SCF Done: -2210.19747193 Eh

Energy Value Units
HF -2210.1974719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 0.8367 0.0096 1.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4728 -171.0219 -157.4115 14.2707 6.6423 5.8048

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2210.29716124 Eh

Energy Value Units
HF -2210.2971612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6458 0.6512 0.1007 1.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7484 -170.7574 -156.6315 14.0484 6.2423 5.8467

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