GENERAL INFO

Title: Lufenuron_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344273
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: -2707.61148249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6924 0.8424 -1.9709 9.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5284 -204.0353 -196.0507 19.1144 -19.9172 -2.8306

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Energies

Energy Value Units
SCF Done: -2707.61148249 Eh
Zero-point correction 0.240000 Eh
Thermal correction to Energy 0.268517 Eh
Thermal correction to Enthalpy 0.269461 Eh
Thermal correction to Gibbs Free Energy 0.176726 Eh
Sum of electronic and zero-point Energies -2707.371482 Eh
Sum of electronic and thermal Energies -2707.342966 Eh
Sum of electronic and thermal Enthalpies -2707.342021 Eh
Sum of electronic and thermal Free Energies -2707.434757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6924 0.8424 -1.9709 9.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5284 -204.0353 -196.0507 19.1144 -19.9172 -2.8306

JOB |

Energies

Energy Value Units
SCF Done: -2707.61148249 Eh

Energy Value Units
HF -2707.6114825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6924 0.8424 -1.9709 9.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5284 -204.0353 -196.0507 19.1144 -19.9172 -2.8306

JOB |

Energies

Energy Value Units
SCF Done: -2707.61148249 Eh

Energy Value Units
HF -2707.6114825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6924 0.8424 -1.9709 9.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5284 -204.0353 -196.0507 19.1144 -19.9172 -2.8306

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2707.74212389 Eh

Energy Value Units
HF -2707.7421239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4251 0.8535 -1.9084 9.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8306 -202.7343 -194.5742 18.8053 -19.1357 -2.3808

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