GENERAL INFO

Title: Cyhalothrin_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452458
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1928.50165073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4271 -1.7595 0.7443 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8491 -214.3025 -170.1752 21.6577 27.7032 -12.2260

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Energies

Energy Value Units
SCF Done: -1928.50165073 Eh
Zero-point correction 0.371556 Eh
Thermal correction to Energy 0.400528 Eh
Thermal correction to Enthalpy 0.401472 Eh
Thermal correction to Gibbs Free Energy 0.307811 Eh
Sum of electronic and zero-point Energies -1928.130095 Eh
Sum of electronic and thermal Energies -1928.101123 Eh
Sum of electronic and thermal Enthalpies -1928.100179 Eh
Sum of electronic and thermal Free Energies -1928.193840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4271 -1.7595 0.7443 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8491 -214.3025 -170.1752 21.6577 27.7032 -12.2260

JOB |

Energies

Energy Value Units
SCF Done: -1928.50165073 Eh

Energy Value Units
HF -1928.5016507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4271 -1.7595 0.7443 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8491 -214.3025 -170.1751 21.6577 27.7032 -12.2260

JOB |

Energies

Energy Value Units
SCF Done: -1928.50165073 Eh

Energy Value Units
HF -1928.5016507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4271 -1.7595 0.7443 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8491 -214.3025 -170.1751 21.6577 27.7032 -12.2260

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.60653648 Eh

Energy Value Units
HF -1928.6065365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 -1.9687 0.6284 2.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4853 -213.3605 -170.0189 21.9488 27.1765 -11.9862

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