GENERAL INFO

Title: Permethrin_trans_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452824
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: -1958.70204875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 4.0086 3.8946 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2891 -161.6116 -164.8326 2.8810 -7.9013 1.7350

JOB |

Energies

Energy Value Units
SCF Done: -1958.70204875 Eh
Zero-point correction 0.359955 Eh
Thermal correction to Energy 0.384506 Eh
Thermal correction to Enthalpy 0.385450 Eh
Thermal correction to Gibbs Free Energy 0.302482 Eh
Sum of electronic and zero-point Energies -1958.342094 Eh
Sum of electronic and thermal Energies -1958.317543 Eh
Sum of electronic and thermal Enthalpies -1958.316598 Eh
Sum of electronic and thermal Free Energies -1958.399567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 4.0086 3.8946 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2891 -161.6116 -164.8326 2.8810 -7.9013 1.7350

JOB |

Energies

Energy Value Units
SCF Done: -1958.70204875 Eh

Energy Value Units
HF -1958.7020488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 4.0086 3.8946 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2891 -161.6116 -164.8326 2.8810 -7.9013 1.7350

JOB |

Energies

Energy Value Units
SCF Done: -1958.70204875 Eh

Energy Value Units
HF -1958.7020488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 4.0086 3.8946 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2890 -161.6116 -164.8326 2.8810 -7.9013 1.7350

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.78437636 Eh

Energy Value Units
HF -1958.7843764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2283 3.8639 3.9205 5.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8938 -161.1778 -164.4115 2.2345 -7.3961 2.0246

Report data Creative Commons License
This HTML file Creative Commons License