GENERAL INFO

Title: Tefluthrin_cis_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452939
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: -1966.25932991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0209 -1.9771 1.9313 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3012 -159.7153 -174.9588 -1.4217 -2.7445 4.5577

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Energies

Energy Value Units
SCF Done: -1966.25932991 Eh
Zero-point correction 0.283690 Eh
Thermal correction to Energy 0.310281 Eh
Thermal correction to Enthalpy 0.311226 Eh
Thermal correction to Gibbs Free Energy 0.224526 Eh
Sum of electronic and zero-point Energies -1965.975640 Eh
Sum of electronic and thermal Energies -1965.949049 Eh
Sum of electronic and thermal Enthalpies -1965.948104 Eh
Sum of electronic and thermal Free Energies -1966.034804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0209 -1.9771 1.9313 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3012 -159.7153 -174.9588 -1.4217 -2.7445 4.5577

JOB |

Energies

Energy Value Units
SCF Done: -1966.25932991 Eh

Energy Value Units
HF -1966.2593299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0209 -1.9771 1.9313 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3012 -159.7153 -174.9588 -1.4217 -2.7445 4.5577

JOB |

Energies

Energy Value Units
SCF Done: -1966.25932991 Eh

Energy Value Units
HF -1966.2593299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0209 -1.9771 1.9313 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3012 -159.7153 -174.9588 -1.4217 -2.7445 4.5577

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.36158470 Eh

Energy Value Units
HF -1966.3615847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9480 -1.9526 1.9602 4.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2377 -158.6510 -173.5687 -1.3372 -2.8143 4.2363

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