GENERAL INFO

Title: Halfenprox_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452724
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: -3928.34125785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1130 1.9189 3.0124 7.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9947 -184.4811 -184.7835 2.0442 3.7471 -2.7798

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Energies

Energy Value Units
SCF Done: -3928.34125785 Eh
Zero-point correction 0.416659 Eh
Thermal correction to Energy 0.443918 Eh
Thermal correction to Enthalpy 0.444862 Eh
Thermal correction to Gibbs Free Energy 0.355722 Eh
Sum of electronic and zero-point Energies -3927.924599 Eh
Sum of electronic and thermal Energies -3927.897340 Eh
Sum of electronic and thermal Enthalpies -3927.896396 Eh
Sum of electronic and thermal Free Energies -3927.985535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1130 1.9189 3.0124 7.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9947 -184.4811 -184.7835 2.0442 3.7471 -2.7798

JOB |

Energies

Energy Value Units
SCF Done: -3928.34125785 Eh

Energy Value Units
HF -3928.3412579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1130 1.9189 3.0124 7.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9947 -184.4811 -184.7835 2.0442 3.7471 -2.7798

JOB |

Energies

Energy Value Units
SCF Done: -3928.34125785 Eh

Energy Value Units
HF -3928.3412579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1130 1.9189 3.0124 7.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9947 -184.4811 -184.7835 2.0442 3.7471 -2.7798

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3928.43738527 Eh

Energy Value Units
HF -3928.4373853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9451 1.7802 2.7952 6.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5989 -184.2386 -184.2174 2.5891 3.5694 -2.4318

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