GENERAL INFO

Title: Tefluthrin_trans_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452958
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: -1966.25646395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6730 1.8454 3.7934 7.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9497 -170.7481 -160.6439 -19.2220 -4.7363 1.5079

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Energies

Energy Value Units
SCF Done: -1966.25646395 Eh
Zero-point correction 0.283527 Eh
Thermal correction to Energy 0.310497 Eh
Thermal correction to Enthalpy 0.311441 Eh
Thermal correction to Gibbs Free Energy 0.221657 Eh
Sum of electronic and zero-point Energies -1965.972937 Eh
Sum of electronic and thermal Energies -1965.945967 Eh
Sum of electronic and thermal Enthalpies -1965.945023 Eh
Sum of electronic and thermal Free Energies -1966.034806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6730 1.8454 3.7934 7.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9497 -170.7481 -160.6439 -19.2220 -4.7363 1.5079

JOB |

Energies

Energy Value Units
SCF Done: -1966.25646395 Eh

Energy Value Units
HF -1966.2564639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6730 1.8454 3.7934 7.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9497 -170.7481 -160.6439 -19.2220 -4.7363 1.5079

JOB |

Energies

Energy Value Units
SCF Done: -1966.25646395 Eh

Energy Value Units
HF -1966.2564639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6730 1.8454 3.7934 7.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9497 -170.7481 -160.6439 -19.2220 -4.7363 1.5079

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.35919127 Eh

Energy Value Units
HF -1966.3591913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5499 1.7285 3.8420 6.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5200 -169.3434 -160.1283 -18.5286 -4.7107 1.7434

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