GENERAL INFO

Title: Halfenprox_CONF156_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452721
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

JOB |

Energies

Energy Value Units
SCF Done: -3928.33994499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5512 -1.7839 -0.4955 5.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1278 -189.9132 -177.1942 8.7564 8.7888 -6.0356

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Energies

Energy Value Units
SCF Done: -3928.33994499 Eh
Zero-point correction 0.416587 Eh
Thermal correction to Energy 0.444000 Eh
Thermal correction to Enthalpy 0.444944 Eh
Thermal correction to Gibbs Free Energy 0.355342 Eh
Sum of electronic and zero-point Energies -3927.923358 Eh
Sum of electronic and thermal Energies -3927.895945 Eh
Sum of electronic and thermal Enthalpies -3927.895001 Eh
Sum of electronic and thermal Free Energies -3927.984603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5512 -1.7839 -0.4955 5.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1278 -189.9132 -177.1942 8.7564 8.7888 -6.0356

JOB |

Energies

Energy Value Units
SCF Done: -3928.33994499 Eh

Energy Value Units
HF -3928.339945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5512 -1.7839 -0.4955 5.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1278 -189.9131 -177.1942 8.7564 8.7888 -6.0356

JOB |

Energies

Energy Value Units
SCF Done: -3928.33994499 Eh

Energy Value Units
HF -3928.339945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5512 -1.7839 -0.4955 5.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1278 -189.9131 -177.1942 8.7564 8.7888 -6.0356

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3928.43639925 Eh

Energy Value Units
HF -3928.4363992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2820 -1.7980 -0.4026 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4200 -189.0740 -177.4063 8.2873 8.4182 -5.5084

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