GENERAL INFO

Title: Lufenuron_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344277
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: -2707.61149667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5165 1.0751 -1.0670 9.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9385 -204.8361 -200.1159 2.2603 -7.6936 1.0110

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Energies

Energy Value Units
SCF Done: -2707.61149667 Eh
Zero-point correction 0.239809 Eh
Thermal correction to Energy 0.268472 Eh
Thermal correction to Enthalpy 0.269416 Eh
Thermal correction to Gibbs Free Energy 0.174272 Eh
Sum of electronic and zero-point Energies -2707.371688 Eh
Sum of electronic and thermal Energies -2707.343025 Eh
Sum of electronic and thermal Enthalpies -2707.342081 Eh
Sum of electronic and thermal Free Energies -2707.437225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5165 1.0751 -1.0670 9.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9385 -204.8361 -200.1159 2.2603 -7.6936 1.0110

JOB |

Energies

Energy Value Units
SCF Done: -2707.61149667 Eh

Energy Value Units
HF -2707.6114967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5165 1.0751 -1.0670 9.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9385 -204.8361 -200.1159 2.2603 -7.6936 1.0110

JOB |

Energies

Energy Value Units
SCF Done: -2707.61149667 Eh

Energy Value Units
HF -2707.6114967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5165 1.0751 -1.0670 9.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9385 -204.8361 -200.1159 2.2603 -7.6936 1.0110

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2707.74216031 Eh

Energy Value Units
HF -2707.7421603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2518 0.9627 -0.9923 9.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3217 -203.6381 -198.4400 1.8353 -7.3736 1.2776

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