GENERAL INFO

Title: Permethrin_trans_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452810
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: -1958.69052507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2432 2.7338 -1.4781 3.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1123 -162.8184 -167.8616 -1.4683 -3.9070 -1.3526

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052507 Eh
Zero-point correction 0.360530 Eh
Thermal correction to Energy 0.385050 Eh
Thermal correction to Enthalpy 0.385995 Eh
Thermal correction to Gibbs Free Energy 0.302656 Eh
Sum of electronic and zero-point Energies -1958.329995 Eh
Sum of electronic and thermal Energies -1958.305475 Eh
Sum of electronic and thermal Enthalpies -1958.304530 Eh
Sum of electronic and thermal Free Energies -1958.387869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2432 2.7338 -1.4781 3.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1123 -162.8184 -167.8616 -1.4683 -3.9070 -1.3526

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052507 Eh

Energy Value Units
HF -1958.6905251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2432 2.7338 -1.4781 3.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1123 -162.8184 -167.8616 -1.4683 -3.9070 -1.3526

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052507 Eh

Energy Value Units
HF -1958.6905251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2432 2.7338 -1.4781 3.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1123 -162.8184 -167.8616 -1.4683 -3.9070 -1.3526

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.77476287 Eh

Energy Value Units
HF -1958.7747629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 2.6224 -1.5110 3.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9129 -162.4405 -167.3777 -1.0737 -3.5018 -1.5562

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