GENERAL INFO

Title: Bifenthrin_cis_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452333
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H22ClF3O2
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: -1800.31595855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8249 1.3023 -2.6654 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2217 -178.4423 -175.2246 -3.0780 -5.5124 6.0990

JOB |

Energies

Energy Value Units
SCF Done: -1800.31595855 Eh
Zero-point correction 0.398715 Eh
Thermal correction to Energy 0.426036 Eh
Thermal correction to Enthalpy 0.426980 Eh
Thermal correction to Gibbs Free Energy 0.338868 Eh
Sum of electronic and zero-point Energies -1799.917244 Eh
Sum of electronic and thermal Energies -1799.889922 Eh
Sum of electronic and thermal Enthalpies -1799.888978 Eh
Sum of electronic and thermal Free Energies -1799.977091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8249 1.3023 -2.6654 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2217 -178.4423 -175.2246 -3.0780 -5.5124 6.0990

JOB |

Energies

Energy Value Units
SCF Done: -1800.31595855 Eh

Energy Value Units
HF -1800.3159586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8249 1.3023 -2.6654 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2217 -178.4423 -175.2246 -3.0780 -5.5124 6.0990

JOB |

Energies

Energy Value Units
SCF Done: -1800.31595855 Eh

Energy Value Units
HF -1800.3159586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8249 1.3023 -2.6654 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2217 -178.4423 -175.2246 -3.0780 -5.5124 6.0990

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41162149 Eh

Energy Value Units
HF -1800.4116215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7661 1.2687 -2.6094 3.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1980 -177.7439 -174.8210 -3.0069 -5.5058 5.5287

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