GENERAL INFO

Title: Tefluthrin_cis_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452943
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: -1966.25898823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 -1.5004 -3.7586 4.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3962 -177.2284 -172.1220 -9.0396 9.1890 1.1072

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Energies

Energy Value Units
SCF Done: -1966.25898823 Eh
Zero-point correction 0.283494 Eh
Thermal correction to Energy 0.310433 Eh
Thermal correction to Enthalpy 0.311377 Eh
Thermal correction to Gibbs Free Energy 0.222347 Eh
Sum of electronic and zero-point Energies -1965.975495 Eh
Sum of electronic and thermal Energies -1965.948556 Eh
Sum of electronic and thermal Enthalpies -1965.947611 Eh
Sum of electronic and thermal Free Energies -1966.036642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 -1.5004 -3.7586 4.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3962 -177.2284 -172.1220 -9.0396 9.1890 1.1072

JOB |

Energies

Energy Value Units
SCF Done: -1966.25898823 Eh

Energy Value Units
HF -1966.2589882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 -1.5004 -3.7586 4.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3962 -177.2284 -172.1219 -9.0396 9.1890 1.1072

JOB |

Energies

Energy Value Units
SCF Done: -1966.25898823 Eh

Energy Value Units
HF -1966.2589882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 -1.5004 -3.7586 4.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3962 -177.2284 -172.1220 -9.0396 9.1890 1.1072

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.36102828 Eh

Energy Value Units
HF -1966.3610283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9553 -1.4035 -3.7724 4.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3088 -176.1770 -170.9912 -8.9576 9.3106 1.4606

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