GENERAL INFO

Title: Lambdacyhalothrin_CONF259_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452785
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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: -1928.49172277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8970 1.7177 -5.3258 5.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2983 -184.4901 -205.7772 3.8469 -2.1478 -36.6739

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Energies

Energy Value Units
SCF Done: -1928.49172277 Eh
Zero-point correction 0.371780 Eh
Thermal correction to Energy 0.400551 Eh
Thermal correction to Enthalpy 0.401495 Eh
Thermal correction to Gibbs Free Energy 0.308820 Eh
Sum of electronic and zero-point Energies -1928.119943 Eh
Sum of electronic and thermal Energies -1928.091172 Eh
Sum of electronic and thermal Enthalpies -1928.090228 Eh
Sum of electronic and thermal Free Energies -1928.182903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8970 1.7177 -5.3258 5.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2984 -184.4901 -205.7772 3.8469 -2.1478 -36.6740

JOB |

Energies

Energy Value Units
SCF Done: -1928.49172277 Eh

Energy Value Units
HF -1928.4917228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8970 1.7177 -5.3258 5.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2983 -184.4901 -205.7772 3.8469 -2.1478 -36.6739

JOB |

Energies

Energy Value Units
SCF Done: -1928.49172277 Eh

Energy Value Units
HF -1928.4917228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8970 1.7177 -5.3258 5.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2983 -184.4901 -205.7772 3.8469 -2.1478 -36.6739

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.59587681 Eh

Energy Value Units
HF -1928.5958768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7891 1.4796 -5.4198 5.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4513 -184.0783 -205.3643 4.0615 -2.0107 -36.1970

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