GENERAL INFO

Title: Transfluthrin_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453027
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C15H12Cl2F4O2
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: -2049.40377297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0751 -1.4825 -2.5133 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4691 -158.0699 -155.7977 -13.7841 -0.4753 2.6923

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Energies

Energy Value Units
SCF Done: -2049.40377297 Eh
Zero-point correction 0.242601 Eh
Thermal correction to Energy 0.265311 Eh
Thermal correction to Enthalpy 0.266255 Eh
Thermal correction to Gibbs Free Energy 0.186349 Eh
Sum of electronic and zero-point Energies -2049.161172 Eh
Sum of electronic and thermal Energies -2049.138462 Eh
Sum of electronic and thermal Enthalpies -2049.137518 Eh
Sum of electronic and thermal Free Energies -2049.217424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0751 -1.4825 -2.5133 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4691 -158.0699 -155.7977 -13.7841 -0.4753 2.6923

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Energies

Energy Value Units
SCF Done: -2049.40377297 Eh

Energy Value Units
HF -2049.403773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0751 -1.4825 -2.5133 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4691 -158.0699 -155.7977 -13.7841 -0.4753 2.6923

JOB |

Energies

Energy Value Units
SCF Done: -2049.40377297 Eh

Energy Value Units
HF -2049.403773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0751 -1.4825 -2.5133 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4691 -158.0699 -155.7977 -13.7841 -0.4753 2.6923

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2049.48850889 Eh

Energy Value Units
HF -2049.4885089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0819 -1.3888 -2.5406 3.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1919 -156.9491 -154.9634 -13.5679 -0.4264 3.1020

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