GENERAL INFO

Title: Permethrin_trans_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452813
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: -1958.69052511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 -2.7329 -1.4751 3.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0926 -162.8186 -167.8717 -1.4680 3.9044 1.3529

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052511 Eh
Zero-point correction 0.360531 Eh
Thermal correction to Energy 0.385050 Eh
Thermal correction to Enthalpy 0.385994 Eh
Thermal correction to Gibbs Free Energy 0.302661 Eh
Sum of electronic and zero-point Energies -1958.329994 Eh
Sum of electronic and thermal Energies -1958.305475 Eh
Sum of electronic and thermal Enthalpies -1958.304531 Eh
Sum of electronic and thermal Free Energies -1958.387864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 -2.7329 -1.4751 3.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0926 -162.8186 -167.8717 -1.4680 3.9044 1.3529

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052511 Eh

Energy Value Units
HF -1958.6905251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 -2.7329 -1.4751 3.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0926 -162.8186 -167.8717 -1.4680 3.9044 1.3529

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052511 Eh

Energy Value Units
HF -1958.6905251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 -2.7329 -1.4751 3.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0926 -162.8186 -167.8717 -1.4680 3.9044 1.3529

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.77476346 Eh

Energy Value Units
HF -1958.7747635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2373 -2.6217 -1.5083 3.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8949 -162.4403 -167.3875 -1.0738 3.4992 1.5562

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