GENERAL INFO

Title: Cyfluthrin_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452425
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: -2150.20759150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8447 -2.3743 -2.6375 3.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5941 -192.4890 -182.8329 -4.3556 11.3120 -16.9576

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759150 Eh
Zero-point correction 0.350353 Eh
Thermal correction to Energy 0.377766 Eh
Thermal correction to Enthalpy 0.378710 Eh
Thermal correction to Gibbs Free Energy 0.286366 Eh
Sum of electronic and zero-point Energies -2149.857238 Eh
Sum of electronic and thermal Energies -2149.829826 Eh
Sum of electronic and thermal Enthalpies -2149.828882 Eh
Sum of electronic and thermal Free Energies -2149.921225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8447 -2.3743 -2.6375 3.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5941 -192.4890 -182.8329 -4.3556 11.3120 -16.9576

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759150 Eh

Energy Value Units
HF -2150.2075915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8447 -2.3743 -2.6375 3.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5941 -192.4890 -182.8329 -4.3556 11.3120 -16.9576

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759150 Eh

Energy Value Units
HF -2150.2075915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8447 -2.3743 -2.6375 3.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5941 -192.4890 -182.8329 -4.3556 11.3120 -16.9576

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.30424556 Eh

Energy Value Units
HF -2150.3042456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7581 -2.4327 -2.6871 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4441 -192.5526 -182.3620 -4.5660 10.4992 -16.7475

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