GENERAL INFO

Title: Permethrin_trans_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452820
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: -1958.70205809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5052 4.5739 -0.5444 4.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6598 -161.4021 -172.4756 -1.2865 -14.7993 -5.5565

JOB |

Energies

Energy Value Units
SCF Done: -1958.70205809 Eh
Zero-point correction 0.360155 Eh
Thermal correction to Energy 0.384628 Eh
Thermal correction to Enthalpy 0.385573 Eh
Thermal correction to Gibbs Free Energy 0.302902 Eh
Sum of electronic and zero-point Energies -1958.341904 Eh
Sum of electronic and thermal Energies -1958.317430 Eh
Sum of electronic and thermal Enthalpies -1958.316485 Eh
Sum of electronic and thermal Free Energies -1958.399156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5052 4.5739 -0.5444 4.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6598 -161.4021 -172.4756 -1.2865 -14.7993 -5.5565

JOB |

Energies

Energy Value Units
SCF Done: -1958.70205809 Eh

Energy Value Units
HF -1958.7020581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5052 4.5739 -0.5444 4.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6598 -161.4020 -172.4756 -1.2865 -14.7993 -5.5565

JOB |

Energies

Energy Value Units
SCF Done: -1958.70205809 Eh

Energy Value Units
HF -1958.7020581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5052 4.5739 -0.5444 4.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6598 -161.4020 -172.4756 -1.2865 -14.7993 -5.5565

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.78440799 Eh

Energy Value Units
HF -1958.784408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 4.4303 -0.6674 4.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9433 -160.8474 -172.0076 -1.7960 -14.5320 -5.5241

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