GENERAL INFO

Title: Permethrin_cis_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452799
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: -1958.68997861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 -1.8719 -2.6948 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2059 -163.9746 -163.8022 -1.0250 7.9395 -3.0556

JOB |

Energies

Energy Value Units
SCF Done: -1958.68997861 Eh
Zero-point correction 0.360651 Eh
Thermal correction to Energy 0.385137 Eh
Thermal correction to Enthalpy 0.386081 Eh
Thermal correction to Gibbs Free Energy 0.302557 Eh
Sum of electronic and zero-point Energies -1958.329328 Eh
Sum of electronic and thermal Energies -1958.304841 Eh
Sum of electronic and thermal Enthalpies -1958.303897 Eh
Sum of electronic and thermal Free Energies -1958.387422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 -1.8719 -2.6948 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2059 -163.9746 -163.8022 -1.0250 7.9395 -3.0556

JOB |

Energies

Energy Value Units
SCF Done: -1958.68997861 Eh

Energy Value Units
HF -1958.6899786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 -1.8719 -2.6948 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2059 -163.9746 -163.8022 -1.0250 7.9395 -3.0556

JOB |

Energies

Energy Value Units
SCF Done: -1958.68997861 Eh

Energy Value Units
HF -1958.6899786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 -1.8719 -2.6948 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2059 -163.9746 -163.8022 -1.0250 7.9395 -3.0556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.77392682 Eh

Energy Value Units
HF -1958.7739268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3240 -1.7779 -2.6455 3.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5680 -163.7880 -163.4824 -0.7639 7.4987 -2.5822

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