GENERAL INFO

Title: Tefluthrin_cis_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452936
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: -1966.27031312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7579 -2.0022 1.7887 4.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6389 -160.1813 -175.2680 -1.3196 -1.1451 2.3712

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Energies

Energy Value Units
SCF Done: -1966.27031312 Eh
Zero-point correction 0.284177 Eh
Thermal correction to Energy 0.310643 Eh
Thermal correction to Enthalpy 0.311587 Eh
Thermal correction to Gibbs Free Energy 0.225720 Eh
Sum of electronic and zero-point Energies -1965.986137 Eh
Sum of electronic and thermal Energies -1965.959671 Eh
Sum of electronic and thermal Enthalpies -1965.958726 Eh
Sum of electronic and thermal Free Energies -1966.044593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7579 -2.0022 1.7887 4.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6389 -160.1813 -175.2680 -1.3196 -1.1451 2.3712

JOB |

Energies

Energy Value Units
SCF Done: -1966.27031312 Eh

Energy Value Units
HF -1966.2703131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7579 -2.0022 1.7887 4.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6389 -160.1813 -175.2680 -1.3196 -1.1451 2.3712

JOB |

Energies

Energy Value Units
SCF Done: -1966.27031312 Eh

Energy Value Units
HF -1966.2703131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7579 -2.0022 1.7887 4.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6389 -160.1813 -175.2680 -1.3196 -1.1451 2.3712

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.37290739 Eh

Energy Value Units
HF -1966.3729074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6858 -1.9613 1.7894 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5731 -159.1855 -173.8253 -1.1613 -1.2923 2.1038

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