GENERAL INFO

Title: Lufenuron_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344274
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: -2707.61148234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6922 0.8403 -1.9722 9.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5193 -204.0361 -196.0507 19.1139 -19.9088 -2.8284

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Energies

Energy Value Units
SCF Done: -2707.61148234 Eh
Zero-point correction 0.239997 Eh
Thermal correction to Energy 0.268515 Eh
Thermal correction to Enthalpy 0.269459 Eh
Thermal correction to Gibbs Free Energy 0.176710 Eh
Sum of electronic and zero-point Energies -2707.371485 Eh
Sum of electronic and thermal Energies -2707.342968 Eh
Sum of electronic and thermal Enthalpies -2707.342023 Eh
Sum of electronic and thermal Free Energies -2707.434772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6922 0.8403 -1.9722 9.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5193 -204.0361 -196.0507 19.1139 -19.9088 -2.8284

JOB |

Energies

Energy Value Units
SCF Done: -2707.61148234 Eh

Energy Value Units
HF -2707.6114823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6922 0.8403 -1.9722 9.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5193 -204.0361 -196.0507 19.1139 -19.9088 -2.8284

JOB |

Energies

Energy Value Units
SCF Done: -2707.61148234 Eh

Energy Value Units
HF -2707.6114823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6922 0.8403 -1.9722 9.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5193 -204.0361 -196.0507 19.1139 -19.9088 -2.8284

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2707.74212290 Eh

Energy Value Units
HF -2707.7421229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4249 0.8515 -1.9096 9.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8220 -202.7349 -194.5743 18.8048 -19.1277 -2.3787

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