GENERAL INFO

Title: Cyhalothrin_gamma_CONF180_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452479
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

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Energies

Energy Value Units
SCF Done: -1928.49172225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 1.7307 -5.3400 5.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3496 -184.2723 -205.9865 -3.8037 2.0957 -36.6136

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Energies

Energy Value Units
SCF Done: -1928.49172225 Eh
Zero-point correction 0.371765 Eh
Thermal correction to Energy 0.400538 Eh
Thermal correction to Enthalpy 0.401482 Eh
Thermal correction to Gibbs Free Energy 0.308810 Eh
Sum of electronic and zero-point Energies -1928.119957 Eh
Sum of electronic and thermal Energies -1928.091184 Eh
Sum of electronic and thermal Enthalpies -1928.090240 Eh
Sum of electronic and thermal Free Energies -1928.182912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 1.7307 -5.3400 5.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3496 -184.2723 -205.9865 -3.8037 2.0957 -36.6136

JOB |

Energies

Energy Value Units
SCF Done: -1928.49172225 Eh

Energy Value Units
HF -1928.4917223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 1.7307 -5.3400 5.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3496 -184.2723 -205.9865 -3.8037 2.0957 -36.6136

JOB |

Energies

Energy Value Units
SCF Done: -1928.49172225 Eh

Energy Value Units
HF -1928.4917223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 1.7307 -5.3400 5.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3496 -184.2723 -205.9865 -3.8037 2.0957 -36.6136

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.59587684 Eh

Energy Value Units
HF -1928.5958768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7801 1.4929 -5.4341 5.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5002 -183.8626 -205.5723 -4.0187 1.9600 -36.1372

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