GENERAL INFO

Title: Lufenuron_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344276
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H8Cl2F8N2O3
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: -2707.61134552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6688 -0.8029 1.8239 8.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2037 -206.6065 -196.4701 13.7711 -12.5563 3.9075

JOB |

Energies

Energy Value Units
SCF Done: -2707.61134552 Eh
Zero-point correction 0.239784 Eh
Thermal correction to Energy 0.268472 Eh
Thermal correction to Enthalpy 0.269416 Eh
Thermal correction to Gibbs Free Energy 0.174506 Eh
Sum of electronic and zero-point Energies -2707.371561 Eh
Sum of electronic and thermal Energies -2707.342874 Eh
Sum of electronic and thermal Enthalpies -2707.341929 Eh
Sum of electronic and thermal Free Energies -2707.436839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6688 -0.8029 1.8239 8.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2037 -206.6065 -196.4701 13.7711 -12.5563 3.9075

JOB |

Energies

Energy Value Units
SCF Done: -2707.61134552 Eh

Energy Value Units
HF -2707.6113455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6688 -0.8029 1.8239 8.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2037 -206.6065 -196.4701 13.7711 -12.5563 3.9075

JOB |

Energies

Energy Value Units
SCF Done: -2707.61134552 Eh

Energy Value Units
HF -2707.6113455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6688 -0.8029 1.8239 8.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2037 -206.6065 -196.4701 13.7711 -12.5563 3.9075

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2707.74194003 Eh

Energy Value Units
HF -2707.74194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4416 -0.8120 1.7508 8.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0633 -205.2212 -195.0835 13.4615 -11.9128 4.0533

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