GENERAL INFO

Title: Cyfluthrin_beta_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452444
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H18Cl2FNO3
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

JOB |

Energies

Energy Value Units
SCF Done: -2150.23526670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5016 3.1993 -3.6563 5.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5718 -184.2672 -199.9976 0.2863 -1.3405 -12.7948

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Energies

Energy Value Units
SCF Done: -2150.23526670 Eh
Zero-point correction 0.349934 Eh
Thermal correction to Energy 0.377233 Eh
Thermal correction to Enthalpy 0.378177 Eh
Thermal correction to Gibbs Free Energy 0.288256 Eh
Sum of electronic and zero-point Energies -2149.885333 Eh
Sum of electronic and thermal Energies -2149.858034 Eh
Sum of electronic and thermal Enthalpies -2149.857089 Eh
Sum of electronic and thermal Free Energies -2149.947011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5016 3.1993 -3.6563 5.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5718 -184.2672 -199.9976 0.2863 -1.3405 -12.7948

JOB |

Energies

Energy Value Units
SCF Done: -2150.23526670 Eh

Energy Value Units
HF -2150.2352667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5016 3.1993 -3.6563 5.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5718 -184.2672 -199.9976 0.2863 -1.3405 -12.7948

JOB |

Energies

Energy Value Units
SCF Done: -2150.23526670 Eh

Energy Value Units
HF -2150.2352667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5016 3.1993 -3.6563 5.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5718 -184.2672 -199.9976 0.2863 -1.3405 -12.7948

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.33025591 Eh

Energy Value Units
HF -2150.3302559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3957 2.9692 -3.5976 5.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8284 -183.7333 -199.5625 -0.7934 -1.5916 -12.7158

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