GENERAL INFO

Title: Tefluthrin_cis_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452938
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H14ClF7O2
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: -1966.26682660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4912 3.6806 2.8007 7.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8047 -166.3964 -159.2880 21.0741 3.7902 6.1368

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Energies

Energy Value Units
SCF Done: -1966.26682660 Eh
Zero-point correction 0.284053 Eh
Thermal correction to Energy 0.310859 Eh
Thermal correction to Enthalpy 0.311804 Eh
Thermal correction to Gibbs Free Energy 0.222278 Eh
Sum of electronic and zero-point Energies -1965.982774 Eh
Sum of electronic and thermal Energies -1965.955967 Eh
Sum of electronic and thermal Enthalpies -1965.955023 Eh
Sum of electronic and thermal Free Energies -1966.044549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4912 3.6806 2.8007 7.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8047 -166.3964 -159.2880 21.0741 3.7902 6.1368

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Energies

Energy Value Units
SCF Done: -1966.26682660 Eh

Energy Value Units
HF -1966.2668266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4912 3.6806 2.8007 7.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8047 -166.3964 -159.2880 21.0741 3.7902 6.1368

JOB |

Energies

Energy Value Units
SCF Done: -1966.26682660 Eh

Energy Value Units
HF -1966.2668266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4912 3.6806 2.8007 7.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8047 -166.3964 -159.2880 21.0741 3.7902 6.1368

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.36978576 Eh

Energy Value Units
HF -1966.3697858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4006 3.5659 2.7810 7.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5056 -164.9965 -158.7580 20.3786 3.5380 5.9151

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