GENERAL INFO

Title: Permethrin_trans_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452811
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H20Cl2O3
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: -1958.69052509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 -2.7329 -1.4748 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0962 -162.8173 -167.8707 -1.4705 3.9017 1.3506

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052509 Eh
Zero-point correction 0.360529 Eh
Thermal correction to Energy 0.385049 Eh
Thermal correction to Enthalpy 0.385993 Eh
Thermal correction to Gibbs Free Energy 0.302655 Eh
Sum of electronic and zero-point Energies -1958.329996 Eh
Sum of electronic and thermal Energies -1958.305476 Eh
Sum of electronic and thermal Enthalpies -1958.304532 Eh
Sum of electronic and thermal Free Energies -1958.387870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 -2.7329 -1.4748 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0962 -162.8173 -167.8707 -1.4705 3.9017 1.3506

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052509 Eh

Energy Value Units
HF -1958.6905251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 -2.7329 -1.4748 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0962 -162.8173 -167.8707 -1.4705 3.9017 1.3506

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052509 Eh

Energy Value Units
HF -1958.6905251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 -2.7329 -1.4748 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0962 -162.8173 -167.8707 -1.4705 3.9017 1.3506

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.77476279 Eh

Energy Value Units
HF -1958.7747628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2370 -2.6216 -1.5080 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8985 -162.4389 -167.3867 -1.0762 3.4966 1.5540

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