GENERAL INFO

Title: Halfenprox_CONF351_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452723
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H23BrF2O3
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

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Energies

Energy Value Units
SCF Done: -3928.34084665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1256 0.3413 2.1312 7.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7158 -184.1112 -185.6125 1.6339 -3.8616 0.5258

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Energies

Energy Value Units
SCF Done: -3928.34084665 Eh
Zero-point correction 0.416953 Eh
Thermal correction to Energy 0.444097 Eh
Thermal correction to Enthalpy 0.445041 Eh
Thermal correction to Gibbs Free Energy 0.356828 Eh
Sum of electronic and zero-point Energies -3927.923893 Eh
Sum of electronic and thermal Energies -3927.896749 Eh
Sum of electronic and thermal Enthalpies -3927.895805 Eh
Sum of electronic and thermal Free Energies -3927.984018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1256 0.3413 2.1312 7.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7158 -184.1113 -185.6125 1.6339 -3.8616 0.5258

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Energies

Energy Value Units
SCF Done: -3928.34084665 Eh

Energy Value Units
HF -3928.3408466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1256 0.3413 2.1312 7.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7158 -184.1112 -185.6125 1.6339 -3.8616 0.5258

JOB |

Energies

Energy Value Units
SCF Done: -3928.34084665 Eh

Energy Value Units
HF -3928.3408466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1256 0.3413 2.1312 7.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7158 -184.1112 -185.6125 1.6339 -3.8616 0.5258

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3928.43713268 Eh

Energy Value Units
HF -3928.4371327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7791 0.4036 2.0636 7.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3376 -183.6661 -185.3686 1.5581 -3.8607 0.5550

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