GENERAL INFO

Title: Cyfluthrin_beta_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452447
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2150.22447471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2070 4.1580 -4.0358 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4797 -184.6039 -199.2194 -6.6292 -8.8163 -9.4678

JOB |

Energies

Energy Value Units
SCF Done: -2150.22447471 Eh
Zero-point correction 0.349750 Eh
Thermal correction to Energy 0.377032 Eh
Thermal correction to Enthalpy 0.377977 Eh
Thermal correction to Gibbs Free Energy 0.288905 Eh
Sum of electronic and zero-point Energies -2149.874725 Eh
Sum of electronic and thermal Energies -2149.847442 Eh
Sum of electronic and thermal Enthalpies -2149.846498 Eh
Sum of electronic and thermal Free Energies -2149.935569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2070 4.1580 -4.0358 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4797 -184.6039 -199.2194 -6.6292 -8.8163 -9.4678

JOB |

Energies

Energy Value Units
SCF Done: -2150.22447471 Eh

Energy Value Units
HF -2150.2244747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2070 4.1580 -4.0358 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4797 -184.6039 -199.2194 -6.6292 -8.8163 -9.4678

JOB |

Energies

Energy Value Units
SCF Done: -2150.22447471 Eh

Energy Value Units
HF -2150.2244747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2070 4.1580 -4.0358 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4797 -184.6039 -199.2194 -6.6292 -8.8163 -9.4678

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.31893933 Eh

Energy Value Units
HF -2150.3189393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2060 3.9500 -3.9139 5.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6640 -183.5116 -198.7433 -7.3393 -8.8618 -9.4788

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