GENERAL INFO

Title: Deltamethrin_cis_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452586
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: -6278.80103601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5519 -1.4738 -0.9079 3.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8529 -175.3238 -203.6090 -7.8422 2.1100 -0.3068

JOB |

Energies

Energy Value Units
SCF Done: -6278.80103601 Eh
Zero-point correction 0.356385 Eh
Thermal correction to Energy 0.383268 Eh
Thermal correction to Enthalpy 0.384212 Eh
Thermal correction to Gibbs Free Energy 0.295179 Eh
Sum of electronic and zero-point Energies -6278.444651 Eh
Sum of electronic and thermal Energies -6278.417768 Eh
Sum of electronic and thermal Enthalpies -6278.416824 Eh
Sum of electronic and thermal Free Energies -6278.505857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5519 -1.4738 -0.9079 3.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8529 -175.3238 -203.6090 -7.8422 2.1100 -0.3068

JOB |

Energies

Energy Value Units
SCF Done: -6278.80103601 Eh

Energy Value Units
HF -6278.801036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5519 -1.4738 -0.9079 3.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8529 -175.3238 -203.6090 -7.8422 2.1100 -0.3068

JOB |

Energies

Energy Value Units
SCF Done: -6278.80103601 Eh

Energy Value Units
HF -6278.801036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5519 -1.4738 -0.9079 3.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8529 -175.3238 -203.6090 -7.8422 2.1100 -0.3068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.88594906 Eh

Energy Value Units
HF -6278.8859491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4879 -1.5129 -1.0263 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7706 -175.3504 -203.4928 -8.1381 2.4586 -0.4420

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