GENERAL INFO

Title: Deltamethrin_cis_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452587
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: -6278.80103591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5525 -1.4739 -0.9090 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8508 -175.3229 -203.6076 -7.8387 2.1090 -0.3049

JOB |

Energies

Energy Value Units
SCF Done: -6278.80103591 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 0.295187 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 -6278.505849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5525 -1.4739 -0.9090 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8508 -175.3229 -203.6076 -7.8387 2.1090 -0.3049

JOB |

Energies

Energy Value Units
SCF Done: -6278.80103591 Eh

Energy Value Units
HF -6278.8010359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5525 -1.4739 -0.9090 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8508 -175.3229 -203.6076 -7.8387 2.1090 -0.3049

JOB |

Energies

Energy Value Units
SCF Done: -6278.80103591 Eh

Energy Value Units
HF -6278.8010359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5525 -1.4739 -0.9090 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8508 -175.3229 -203.6076 -7.8387 2.1090 -0.3049

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.88594913 Eh

Energy Value Units
HF -6278.8859491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4885 -1.5130 -1.0273 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7685 -175.3494 -203.4916 -8.1347 2.4576 -0.4400

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