GENERAL INFO

Title: Deltamethrin_trans_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452596
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: -6278.81392223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5948 2.2189 -3.7522 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7406 -182.2561 -206.9079 6.4328 7.6369 -9.3146

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Energies

Energy Value Units
SCF Done: -6278.81392223 Eh
Zero-point correction 0.356830 Eh
Thermal correction to Energy 0.383854 Eh
Thermal correction to Enthalpy 0.384799 Eh
Thermal correction to Gibbs Free Energy 0.294495 Eh
Sum of electronic and zero-point Energies -6278.457092 Eh
Sum of electronic and thermal Energies -6278.430068 Eh
Sum of electronic and thermal Enthalpies -6278.429124 Eh
Sum of electronic and thermal Free Energies -6278.519427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5948 2.2189 -3.7522 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7406 -182.2561 -206.9079 6.4328 7.6369 -9.3146

JOB |

Energies

Energy Value Units
SCF Done: -6278.81392223 Eh

Energy Value Units
HF -6278.8139222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5948 2.2189 -3.7522 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7406 -182.2561 -206.9079 6.4328 7.6369 -9.3146

JOB |

Energies

Energy Value Units
SCF Done: -6278.81392223 Eh

Energy Value Units
HF -6278.8139222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5948 2.2189 -3.7522 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7406 -182.2561 -206.9079 6.4328 7.6369 -9.3146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.89924258 Eh

Energy Value Units
HF -6278.8992426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5908 2.0850 -3.7188 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0268 -181.5321 -206.7519 7.1377 7.8372 -9.1729

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