GENERAL INFO

Title: Cyfluthrin_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452424
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

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8484 -2.3632 -2.6468 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5525 -192.5075 -182.8531 -4.4091 11.2698 -16.9320

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759193 Eh
Zero-point correction 0.350364 Eh
Thermal correction to Energy 0.377770 Eh
Thermal correction to Enthalpy 0.378715 Eh
Thermal correction to Gibbs Free Energy 0.286481 Eh
Sum of electronic and zero-point Energies -2149.857228 Eh
Sum of electronic and thermal Energies -2149.829822 Eh
Sum of electronic and thermal Enthalpies -2149.828877 Eh
Sum of electronic and thermal Free Energies -2149.921111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8484 -2.3632 -2.6468 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5525 -192.5075 -182.8531 -4.4091 11.2698 -16.9320

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759193 Eh

Energy Value Units
HF -2150.2075919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8484 -2.3632 -2.6468 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5525 -192.5075 -182.8531 -4.4091 11.2698 -16.9320

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759193 Eh

Energy Value Units
HF -2150.2075919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8484 -2.3632 -2.6468 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5525 -192.5075 -182.8531 -4.4091 11.2698 -16.9320

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.30424894 Eh

Energy Value Units
HF -2150.3042489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7619 -2.4210 -2.6954 3.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4026 -192.5764 -182.3806 -4.6123 10.4614 -16.7227

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