GENERAL INFO

Title: Flumethrin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452686
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C28H22Cl2FNO3
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: -2381.34063407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 2.9097 -2.6541 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9147 -212.8357 -222.5243 0.7581 16.9666 -0.9983

JOB |

Energies

Energy Value Units
SCF Done: -2381.34063407 Eh
Zero-point correction 0.430795 Eh
Thermal correction to Energy 0.462760 Eh
Thermal correction to Enthalpy 0.463704 Eh
Thermal correction to Gibbs Free Energy 0.363657 Eh
Sum of electronic and zero-point Energies -2380.909839 Eh
Sum of electronic and thermal Energies -2380.877874 Eh
Sum of electronic and thermal Enthalpies -2380.876930 Eh
Sum of electronic and thermal Free Energies -2380.976977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 2.9097 -2.6541 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9147 -212.8357 -222.5243 0.7581 16.9666 -0.9983

JOB |

Energies

Energy Value Units
SCF Done: -2381.34063407 Eh

Energy Value Units
HF -2381.3406341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 2.9097 -2.6541 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9147 -212.8357 -222.5243 0.7581 16.9666 -0.9983

JOB |

Energies

Energy Value Units
SCF Done: -2381.34063407 Eh

Energy Value Units
HF -2381.3406341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 2.9097 -2.6541 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9147 -212.8357 -222.5243 0.7581 16.9666 -0.9983

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2381.45301294 Eh

Energy Value Units
HF -2381.4530129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5599 2.8153 -2.5650 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1412 -211.4456 -222.1227 0.7907 16.7796 -0.9714

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