GENERAL INFO

Title: Tefluthrin_trans_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452957
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: -1966.25647502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4507 2.0640 3.6935 6.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4279 -169.9037 -161.8891 -19.9079 -3.4953 0.0616

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Energies

Energy Value Units
SCF Done: -1966.25647502 Eh
Zero-point correction 0.283646 Eh
Thermal correction to Energy 0.310592 Eh
Thermal correction to Enthalpy 0.311536 Eh
Thermal correction to Gibbs Free Energy 0.221482 Eh
Sum of electronic and zero-point Energies -1965.972829 Eh
Sum of electronic and thermal Energies -1965.945883 Eh
Sum of electronic and thermal Enthalpies -1965.944939 Eh
Sum of electronic and thermal Free Energies -1966.034993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4507 2.0640 3.6935 6.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4279 -169.9037 -161.8891 -19.9079 -3.4953 0.0616

JOB |

Energies

Energy Value Units
SCF Done: -1966.25647502 Eh

Energy Value Units
HF -1966.256475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4507 2.0640 3.6935 6.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4279 -169.9037 -161.8891 -19.9079 -3.4953 0.0616

JOB |

Energies

Energy Value Units
SCF Done: -1966.25647502 Eh

Energy Value Units
HF -1966.256475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4507 2.0640 3.6935 6.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4279 -169.9037 -161.8891 -19.9079 -3.4953 0.0616

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.35918498 Eh

Energy Value Units
HF -1966.359185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3368 1.9459 3.7412 6.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9627 -168.5429 -161.3554 -19.1982 -3.5375 0.3910

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