GENERAL INFO

Title: Deltamethrin_trans_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452599
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: -6278.81213936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 0.1747 -4.6451 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9267 -199.3009 -184.7573 18.1124 -6.6356 10.7616

JOB |

Energies

Energy Value Units
SCF Done: -6278.81213936 Eh
Zero-point correction 0.356543 Eh
Thermal correction to Energy 0.383549 Eh
Thermal correction to Enthalpy 0.384493 Eh
Thermal correction to Gibbs Free Energy 0.293364 Eh
Sum of electronic and zero-point Energies -6278.455596 Eh
Sum of electronic and thermal Energies -6278.428590 Eh
Sum of electronic and thermal Enthalpies -6278.427646 Eh
Sum of electronic and thermal Free Energies -6278.518776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 0.1747 -4.6451 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9267 -199.3009 -184.7573 18.1124 -6.6357 10.7616

JOB |

Energies

Energy Value Units
SCF Done: -6278.81213936 Eh

Energy Value Units
HF -6278.8121394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 0.1747 -4.6451 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9267 -199.3009 -184.7573 18.1124 -6.6356 10.7616

JOB |

Energies

Energy Value Units
SCF Done: -6278.81213936 Eh

Energy Value Units
HF -6278.8121394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 0.1747 -4.6451 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9267 -199.3009 -184.7573 18.1124 -6.6356 10.7616

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.89759066 Eh

Energy Value Units
HF -6278.8975907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8728 0.3014 -4.7236 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2463 -198.6103 -184.5138 18.8278 -7.1327 10.8745

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