GENERAL INFO

Title: Tefluthrin_trans_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452955
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1966.25771706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3017 4.7302 0.0371 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6993 -175.4159 -149.4363 -6.5194 -6.2557 1.4907

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Energies

Energy Value Units
SCF Done: -1966.25771706 Eh
Zero-point correction 0.283688 Eh
Thermal correction to Energy 0.310530 Eh
Thermal correction to Enthalpy 0.311474 Eh
Thermal correction to Gibbs Free Energy 0.221276 Eh
Sum of electronic and zero-point Energies -1965.974029 Eh
Sum of electronic and thermal Energies -1965.947187 Eh
Sum of electronic and thermal Enthalpies -1965.946243 Eh
Sum of electronic and thermal Free Energies -1966.036441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3017 4.7302 0.0371 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6993 -175.4159 -149.4363 -6.5194 -6.2557 1.4907

JOB |

Energies

Energy Value Units
SCF Done: -1966.25771706 Eh

Energy Value Units
HF -1966.2577171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3017 4.7302 0.0371 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6993 -175.4159 -149.4363 -6.5194 -6.2557 1.4907

JOB |

Energies

Energy Value Units
SCF Done: -1966.25771706 Eh

Energy Value Units
HF -1966.2577171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3017 4.7302 0.0371 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6993 -175.4159 -149.4363 -6.5194 -6.2557 1.4907

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.36052179 Eh

Energy Value Units
HF -1966.3605218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1174 4.7278 0.0917 6.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1656 -173.9205 -148.7863 -6.3867 -6.0848 1.5728

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