GENERAL INFO

Title: Cyhalothrin_gamma_CONF166_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452477
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: -1928.49152409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6693 1.6514 1.1788 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5065 -225.7239 -167.2151 23.5297 -21.0062 5.5250

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Energies

Energy Value Units
SCF Done: -1928.49152409 Eh
Zero-point correction 0.371781 Eh
Thermal correction to Energy 0.399795 Eh
Thermal correction to Enthalpy 0.400739 Eh
Thermal correction to Gibbs Free Energy 0.310224 Eh
Sum of electronic and zero-point Energies -1928.119743 Eh
Sum of electronic and thermal Energies -1928.091729 Eh
Sum of electronic and thermal Enthalpies -1928.090785 Eh
Sum of electronic and thermal Free Energies -1928.181301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6693 1.6514 1.1788 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5065 -225.7239 -167.2151 23.5297 -21.0062 5.5251

JOB |

Energies

Energy Value Units
SCF Done: -1928.49152409 Eh

Energy Value Units
HF -1928.4915241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6693 1.6514 1.1788 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5065 -225.7239 -167.2151 23.5297 -21.0062 5.5250

JOB |

Energies

Energy Value Units
SCF Done: -1928.49152409 Eh

Energy Value Units
HF -1928.4915241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6693 1.6514 1.1788 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5065 -225.7239 -167.2151 23.5297 -21.0062 5.5250

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.59565557 Eh

Energy Value Units
HF -1928.5956556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5865 1.8597 1.0814 4.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6799 -224.8620 -167.1211 23.7554 -20.5162 5.3612

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