GENERAL INFO

Title: Tefluthrin_trans_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452956
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: -1966.25771013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3082 4.6966 0.0157 7.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6673 -175.3800 -149.4670 -6.7227 -6.1747 1.4965

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Energies

Energy Value Units
SCF Done: -1966.25771013 Eh
Zero-point correction 0.283760 Eh
Thermal correction to Energy 0.310542 Eh
Thermal correction to Enthalpy 0.311486 Eh
Thermal correction to Gibbs Free Energy 0.222382 Eh
Sum of electronic and zero-point Energies -1965.973950 Eh
Sum of electronic and thermal Energies -1965.947169 Eh
Sum of electronic and thermal Enthalpies -1965.946224 Eh
Sum of electronic and thermal Free Energies -1966.035328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3082 4.6966 0.0157 7.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6673 -175.3800 -149.4670 -6.7227 -6.1747 1.4965

JOB |

Energies

Energy Value Units
SCF Done: -1966.25771013 Eh

Energy Value Units
HF -1966.2577101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3082 4.6966 0.0157 7.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6673 -175.3800 -149.4670 -6.7227 -6.1747 1.4965

JOB |

Energies

Energy Value Units
SCF Done: -1966.25771013 Eh

Energy Value Units
HF -1966.2577101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3082 4.6966 0.0157 7.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6673 -175.3800 -149.4670 -6.7227 -6.1747 1.4965

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.36051279 Eh

Energy Value Units
HF -1966.3605128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1233 4.7005 0.0705 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1394 -173.8872 -148.8152 -6.5586 -6.0051 1.5716

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