GENERAL INFO

Title: Deltamethrin_trans_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452600
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -6278.80280424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1087 -2.4810 0.3629 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8113 -220.4556 -166.7640 23.7461 22.1987 -2.8014

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Energies

Energy Value Units
SCF Done: -6278.80280424 Eh
Zero-point correction 0.356591 Eh
Thermal correction to Energy 0.383712 Eh
Thermal correction to Enthalpy 0.384656 Eh
Thermal correction to Gibbs Free Energy 0.293228 Eh
Sum of electronic and zero-point Energies -6278.446213 Eh
Sum of electronic and thermal Energies -6278.419092 Eh
Sum of electronic and thermal Enthalpies -6278.418148 Eh
Sum of electronic and thermal Free Energies -6278.509577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1087 -2.4810 0.3629 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8113 -220.4556 -166.7640 23.7461 22.1987 -2.8014

JOB |

Energies

Energy Value Units
SCF Done: -6278.80280424 Eh

Energy Value Units
HF -6278.8028042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1087 -2.4810 0.3629 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8113 -220.4556 -166.7640 23.7461 22.1987 -2.8014

JOB |

Energies

Energy Value Units
SCF Done: -6278.80280424 Eh

Energy Value Units
HF -6278.8028042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1087 -2.4810 0.3629 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8113 -220.4556 -166.7640 23.7461 22.1987 -2.8014

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.88785957 Eh

Energy Value Units
HF -6278.8878596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0716 -2.6434 0.3191 4.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7917 -219.7094 -166.9585 24.2196 21.8534 -2.8867

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