GENERAL INFO

Title: Tefluthrin_trans_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452954
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: -1966.25769950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2334 4.6521 -0.0227 7.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3199 -175.3666 -149.2965 -6.8502 -6.2725 1.8135

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Energies

Energy Value Units
SCF Done: -1966.25769950 Eh
Zero-point correction 0.283617 Eh
Thermal correction to Energy 0.309563 Eh
Thermal correction to Enthalpy 0.310507 Eh
Thermal correction to Gibbs Free Energy 0.223681 Eh
Sum of electronic and zero-point Energies -1965.974083 Eh
Sum of electronic and thermal Energies -1965.948137 Eh
Sum of electronic and thermal Enthalpies -1965.947193 Eh
Sum of electronic and thermal Free Energies -1966.034019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2334 4.6521 -0.0227 7.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3199 -175.3666 -149.2965 -6.8502 -6.2725 1.8135

JOB |

Energies

Energy Value Units
SCF Done: -1966.25769950 Eh

Energy Value Units
HF -1966.2576995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2334 4.6521 -0.0227 7.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3199 -175.3666 -149.2965 -6.8502 -6.2725 1.8135

JOB |

Energies

Energy Value Units
SCF Done: -1966.25769950 Eh

Energy Value Units
HF -1966.2576995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2334 4.6521 -0.0227 7.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3199 -175.3666 -149.2965 -6.8502 -6.2725 1.8135

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.36051868 Eh

Energy Value Units
HF -1966.3605187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0557 4.6647 0.0340 6.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7013 -173.8775 -148.6737 -6.6466 -6.1092 1.8626

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