GENERAL INFO

Title: Transfluthrin_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453026
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: -2049.40402998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0886 3.2566 -2.9824 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8342 -140.3125 -156.8602 12.4526 -0.9408 -8.0984

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Energies

Energy Value Units
SCF Done: -2049.40402998 Eh
Zero-point correction 0.242608 Eh
Thermal correction to Energy 0.265132 Eh
Thermal correction to Enthalpy 0.266077 Eh
Thermal correction to Gibbs Free Energy 0.187079 Eh
Sum of electronic and zero-point Energies -2049.161422 Eh
Sum of electronic and thermal Energies -2049.138898 Eh
Sum of electronic and thermal Enthalpies -2049.137953 Eh
Sum of electronic and thermal Free Energies -2049.216951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0886 3.2566 -2.9824 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8342 -140.3124 -156.8602 12.4526 -0.9408 -8.0984

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Energies

Energy Value Units
SCF Done: -2049.40402998 Eh

Energy Value Units
HF -2049.40403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0886 3.2566 -2.9824 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8342 -140.3125 -156.8602 12.4526 -0.9408 -8.0984

JOB |

Energies

Energy Value Units
SCF Done: -2049.40402998 Eh

Energy Value Units
HF -2049.40403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0886 3.2566 -2.9824 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8342 -140.3125 -156.8602 12.4526 -0.9408 -8.0984

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2049.48900789 Eh

Energy Value Units
HF -2049.4890079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0741 3.2063 -2.9859 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5142 -139.7804 -155.4797 12.3376 -0.9101 -7.9788

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