GENERAL INFO

Title: Tefluthrin_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452949
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: -1966.26910230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0499 3.9724 -0.1985 6.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7980 -174.3061 -150.1021 -7.0206 -4.2512 -2.1024

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Energies

Energy Value Units
SCF Done: -1966.26910230 Eh
Zero-point correction 0.283971 Eh
Thermal correction to Energy 0.310784 Eh
Thermal correction to Enthalpy 0.311728 Eh
Thermal correction to Gibbs Free Energy 0.220880 Eh
Sum of electronic and zero-point Energies -1965.985131 Eh
Sum of electronic and thermal Energies -1965.958318 Eh
Sum of electronic and thermal Enthalpies -1965.957374 Eh
Sum of electronic and thermal Free Energies -1966.048222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0499 3.9724 -0.1985 6.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7979 -174.3061 -150.1021 -7.0206 -4.2512 -2.1024

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Energies

Energy Value Units
SCF Done: -1966.26910230 Eh

Energy Value Units
HF -1966.2691023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0499 3.9724 -0.1985 6.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7979 -174.3061 -150.1021 -7.0206 -4.2512 -2.1024

JOB |

Energies

Energy Value Units
SCF Done: -1966.26910230 Eh

Energy Value Units
HF -1966.2691023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0499 3.9724 -0.1985 6.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7979 -174.3061 -150.1021 -7.0206 -4.2512 -2.1024

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.37227576 Eh

Energy Value Units
HF -1966.3722758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8649 3.9822 -0.1413 6.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1798 -172.8113 -149.4926 -6.7630 -4.1503 -1.9374

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