GENERAL INFO

Title: Deltamethrin_cis_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452582
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: -6278.81196553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 -1.2180 -1.1846 3.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7648 -177.4647 -202.0676 -7.3401 2.5098 -2.2902

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Energies

Energy Value Units
SCF Done: -6278.81196553 Eh
Zero-point correction 0.356528 Eh
Thermal correction to Energy 0.383434 Eh
Thermal correction to Enthalpy 0.384378 Eh
Thermal correction to Gibbs Free Energy 0.295140 Eh
Sum of electronic and zero-point Energies -6278.455437 Eh
Sum of electronic and thermal Energies -6278.428532 Eh
Sum of electronic and thermal Enthalpies -6278.427588 Eh
Sum of electronic and thermal Free Energies -6278.516826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 -1.2180 -1.1846 3.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7648 -177.4647 -202.0676 -7.3401 2.5098 -2.2902

JOB |

Energies

Energy Value Units
SCF Done: -6278.81196553 Eh

Energy Value Units
HF -6278.8119655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 -1.2180 -1.1846 3.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7648 -177.4647 -202.0676 -7.3401 2.5098 -2.2902

JOB |

Energies

Energy Value Units
SCF Done: -6278.81196553 Eh

Energy Value Units
HF -6278.8119655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 -1.2180 -1.1846 3.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7648 -177.4647 -202.0676 -7.3401 2.5098 -2.2902

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6278.89722926 Eh

Energy Value Units
HF -6278.8972293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2187 -1.2592 -1.2975 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6272 -177.4699 -201.9675 -7.6304 2.8192 -2.4323

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