GENERAL INFO

Title: Deltamethrin_cis_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452581
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br2NO3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -6278.81196475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2802 -1.2070 -1.1796 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7668 -177.4880 -202.0836 -7.3230 2.5234 -2.3485

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Energies

Energy Value Units
SCF Done: -6278.81196475 Eh
Zero-point correction 0.356482 Eh
Thermal correction to Energy 0.382478 Eh
Thermal correction to Enthalpy 0.383422 Eh
Thermal correction to Gibbs Free Energy 0.297949 Eh
Sum of electronic and zero-point Energies -6278.455483 Eh
Sum of electronic and thermal Energies -6278.429487 Eh
Sum of electronic and thermal Enthalpies -6278.428543 Eh
Sum of electronic and thermal Free Energies -6278.514016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2802 -1.2070 -1.1796 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7668 -177.4880 -202.0836 -7.3230 2.5234 -2.3485

JOB |

Energies

Energy Value Units
SCF Done: -6278.81196475 Eh

Energy Value Units
HF -6278.8119648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2802 -1.2070 -1.1796 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7668 -177.4880 -202.0836 -7.3230 2.5235 -2.3485

JOB |

Energies

Energy Value Units
SCF Done: -6278.81196475 Eh

Energy Value Units
HF -6278.8119648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2802 -1.2070 -1.1796 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7668 -177.4880 -202.0836 -7.3230 2.5234 -2.3485

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.89722863 Eh

Energy Value Units
HF -6278.8972286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2154 -1.2487 -1.2925 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6315 -177.4950 -201.9828 -7.6121 2.8336 -2.4943

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