GENERAL INFO

Title: Permethrin_cis_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452797
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: -1958.68997859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3450 -1.8712 -2.6940 3.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2081 -163.9777 -163.7998 -1.0286 7.9418 -3.0553

JOB |

Energies

Energy Value Units
SCF Done: -1958.68997859 Eh
Zero-point correction 0.360651 Eh
Thermal correction to Energy 0.385137 Eh
Thermal correction to Enthalpy 0.386082 Eh
Thermal correction to Gibbs Free Energy 0.302555 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 -1958.387424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3450 -1.8712 -2.6940 3.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2081 -163.9777 -163.7998 -1.0286 7.9418 -3.0553

JOB |

Energies

Energy Value Units
SCF Done: -1958.68997859 Eh

Energy Value Units
HF -1958.6899786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3450 -1.8712 -2.6940 3.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2081 -163.9777 -163.7998 -1.0286 7.9418 -3.0553

JOB |

Energies

Energy Value Units
SCF Done: -1958.68997859 Eh

Energy Value Units
HF -1958.6899786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3450 -1.8712 -2.6940 3.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2081 -163.9777 -163.7998 -1.0286 7.9418 -3.0553

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.77392760 Eh

Energy Value Units
HF -1958.7739276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3236 -1.7772 -2.6447 3.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5701 -163.7910 -163.4801 -0.7673 7.5008 -2.5821

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