GENERAL INFO

Title: Deltamethrin_trans_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452598
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: -6278.81213975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8831 0.1799 -4.6337 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9971 -199.3082 -184.7207 18.1443 -6.5915 10.7518

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Energies

Energy Value Units
SCF Done: -6278.81213975 Eh
Zero-point correction 0.356557 Eh
Thermal correction to Energy 0.383553 Eh
Thermal correction to Enthalpy 0.384498 Eh
Thermal correction to Gibbs Free Energy 0.293879 Eh
Sum of electronic and zero-point Energies -6278.455583 Eh
Sum of electronic and thermal Energies -6278.428586 Eh
Sum of electronic and thermal Enthalpies -6278.427642 Eh
Sum of electronic and thermal Free Energies -6278.518261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8831 0.1799 -4.6337 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9971 -199.3082 -184.7207 18.1442 -6.5915 10.7518

JOB |

Energies

Energy Value Units
SCF Done: -6278.81213975 Eh

Energy Value Units
HF -6278.8121397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8831 0.1799 -4.6337 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9971 -199.3082 -184.7207 18.1443 -6.5915 10.7518

JOB |

Energies

Energy Value Units
SCF Done: -6278.81213975 Eh

Energy Value Units
HF -6278.8121397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8831 0.1799 -4.6337 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9971 -199.3082 -184.7207 18.1443 -6.5915 10.7518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.89758962 Eh

Energy Value Units
HF -6278.8975896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8748 0.3065 -4.7125 4.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3156 -198.6177 -184.4775 18.8597 -7.0898 10.8635

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