GENERAL INFO

Title: Cyfluthrin_beta_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452443
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: -2150.23526665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5035 3.1987 -3.6553 5.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5769 -184.2624 -200.0004 0.2870 -1.3329 -12.7980

JOB |

Energies

Energy Value Units
SCF Done: -2150.23526665 Eh
Zero-point correction 0.349935 Eh
Thermal correction to Energy 0.377234 Eh
Thermal correction to Enthalpy 0.378178 Eh
Thermal correction to Gibbs Free Energy 0.288257 Eh
Sum of electronic and zero-point Energies -2149.885332 Eh
Sum of electronic and thermal Energies -2149.858033 Eh
Sum of electronic and thermal Enthalpies -2149.857089 Eh
Sum of electronic and thermal Free Energies -2149.947010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5035 3.1987 -3.6553 5.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5769 -184.2624 -200.0004 0.2870 -1.3329 -12.7980

JOB |

Energies

Energy Value Units
SCF Done: -2150.23526665 Eh

Energy Value Units
HF -2150.2352666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5035 3.1987 -3.6553 5.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5769 -184.2624 -200.0004 0.2870 -1.3329 -12.7980

JOB |

Energies

Energy Value Units
SCF Done: -2150.23526665 Eh

Energy Value Units
HF -2150.2352666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5035 3.1987 -3.6553 5.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5769 -184.2624 -200.0004 0.2870 -1.3329 -12.7980

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.33025604 Eh

Energy Value Units
HF -2150.330256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3976 2.9686 -3.5966 5.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8336 -183.7284 -199.5652 -0.7929 -1.5844 -12.7188

Report data Creative Commons License
This HTML file Creative Commons License