GENERAL INFO

Title: Permethrin_trans_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452822
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1958.70226061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 4.4968 -2.6497 5.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1838 -160.2745 -166.7594 -2.9399 -6.0439 -3.0872

JOB |

Energies

Energy Value Units
SCF Done: -1958.70226061 Eh
Zero-point correction 0.359916 Eh
Thermal correction to Energy 0.384475 Eh
Thermal correction to Enthalpy 0.385420 Eh
Thermal correction to Gibbs Free Energy 0.302490 Eh
Sum of electronic and zero-point Energies -1958.342345 Eh
Sum of electronic and thermal Energies -1958.317785 Eh
Sum of electronic and thermal Enthalpies -1958.316841 Eh
Sum of electronic and thermal Free Energies -1958.399771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 4.4968 -2.6497 5.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1838 -160.2745 -166.7594 -2.9399 -6.0439 -3.0872

JOB |

Energies

Energy Value Units
SCF Done: -1958.70226061 Eh

Energy Value Units
HF -1958.7022606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 4.4968 -2.6497 5.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1838 -160.2745 -166.7594 -2.9399 -6.0439 -3.0872

JOB |

Energies

Energy Value Units
SCF Done: -1958.70226061 Eh

Energy Value Units
HF -1958.7022606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 4.4968 -2.6497 5.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1838 -160.2745 -166.7594 -2.9399 -6.0439 -3.0872

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.78458019 Eh

Energy Value Units
HF -1958.7845802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4270 4.3704 -2.7295 5.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0346 -159.8088 -166.2962 -2.3594 -5.5291 -3.2908

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