GENERAL INFO

Title: Tefluthrin_cis_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452942
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

JOB |

Energies

Energy Value Units
SCF Done: -1966.25898400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1137 -1.4698 3.7653 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4355 -177.0186 -172.2736 9.1898 9.0194 -1.1556

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Energies

Energy Value Units
SCF Done: -1966.25898400 Eh
Zero-point correction 0.283457 Eh
Thermal correction to Energy 0.310431 Eh
Thermal correction to Enthalpy 0.311375 Eh
Thermal correction to Gibbs Free Energy 0.221508 Eh
Sum of electronic and zero-point Energies -1965.975527 Eh
Sum of electronic and thermal Energies -1965.948553 Eh
Sum of electronic and thermal Enthalpies -1965.947609 Eh
Sum of electronic and thermal Free Energies -1966.037476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1137 -1.4698 3.7653 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4354 -177.0186 -172.2736 9.1898 9.0194 -1.1556

JOB |

Energies

Energy Value Units
SCF Done: -1966.25898400 Eh

Energy Value Units
HF -1966.258984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1137 -1.4698 3.7653 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4355 -177.0186 -172.2736 9.1898 9.0194 -1.1556

JOB |

Energies

Energy Value Units
SCF Done: -1966.25898400 Eh

Energy Value Units
HF -1966.258984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1137 -1.4698 3.7653 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4355 -177.0186 -172.2736 9.1898 9.0194 -1.1556

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.36101777 Eh

Energy Value Units
HF -1966.3610178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9841 -1.3707 3.7738 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3490 -175.9867 -171.1358 9.0995 9.1643 -1.5029

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