GENERAL INFO

Title: Halfenprox_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452722
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: -3928.34142381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3165 -0.0528 2.9550 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6717 -181.4680 -183.3288 4.2987 -6.3874 4.6711

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Energies

Energy Value Units
SCF Done: -3928.34142381 Eh
Zero-point correction 0.416637 Eh
Thermal correction to Energy 0.443908 Eh
Thermal correction to Enthalpy 0.444852 Eh
Thermal correction to Gibbs Free Energy 0.355473 Eh
Sum of electronic and zero-point Energies -3927.924787 Eh
Sum of electronic and thermal Energies -3927.897516 Eh
Sum of electronic and thermal Enthalpies -3927.896571 Eh
Sum of electronic and thermal Free Energies -3927.985951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3165 -0.0528 2.9550 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6717 -181.4680 -183.3288 4.2987 -6.3874 4.6711

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Energies

Energy Value Units
SCF Done: -3928.34142381 Eh

Energy Value Units
HF -3928.3414238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3165 -0.0528 2.9550 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6717 -181.4680 -183.3288 4.2987 -6.3874 4.6711

JOB |

Energies

Energy Value Units
SCF Done: -3928.34142381 Eh

Energy Value Units
HF -3928.3414238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3165 -0.0528 2.9550 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6717 -181.4680 -183.3288 4.2987 -6.3874 4.6711

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3928.43753569 Eh

Energy Value Units
HF -3928.4375357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1597 0.0106 2.7363 5.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9738 -181.7491 -182.8014 4.8037 -6.2086 4.4045

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