GENERAL INFO

Title: Deltamethrin_cis_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452589
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: -6278.80338530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 1.2538 -6.8327 6.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0675 -167.9804 -219.8594 4.4227 3.9588 -26.7478

JOB |

Energies

Energy Value Units
SCF Done: -6278.80338530 Eh
Zero-point correction 0.356598 Eh
Thermal correction to Energy 0.383519 Eh
Thermal correction to Enthalpy 0.384463 Eh
Thermal correction to Gibbs Free Energy 0.295404 Eh
Sum of electronic and zero-point Energies -6278.446788 Eh
Sum of electronic and thermal Energies -6278.419866 Eh
Sum of electronic and thermal Enthalpies -6278.418922 Eh
Sum of electronic and thermal Free Energies -6278.507982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 1.2538 -6.8327 6.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0675 -167.9804 -219.8594 4.4227 3.9588 -26.7478

JOB |

Energies

Energy Value Units
SCF Done: -6278.80338530 Eh

Energy Value Units
HF -6278.8033853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 1.2538 -6.8327 6.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0675 -167.9804 -219.8594 4.4227 3.9588 -26.7478

JOB |

Energies

Energy Value Units
SCF Done: -6278.80338530 Eh

Energy Value Units
HF -6278.8033853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 1.2538 -6.8327 6.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0675 -167.9804 -219.8594 4.4227 3.9588 -26.7478

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.88833320 Eh

Energy Value Units
HF -6278.8883332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5636 1.1590 -6.9140 7.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3319 -168.1995 -219.5586 4.0248 4.0539 -26.4810

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