GENERAL INFO

Title: Alphacypermethrin_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452331
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Cl2NO3
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: -2050.96095523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6283 -4.3288 5.7812 7.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7901 -149.3550 -210.6627 9.4066 -13.3149 1.3805

JOB |

Energies

Energy Value Units
SCF Done: -2050.96095523 Eh
Zero-point correction 0.357687 Eh
Thermal correction to Energy 0.384088 Eh
Thermal correction to Enthalpy 0.385032 Eh
Thermal correction to Gibbs Free Energy 0.298299 Eh
Sum of electronic and zero-point Energies -2050.603269 Eh
Sum of electronic and thermal Energies -2050.576868 Eh
Sum of electronic and thermal Enthalpies -2050.575924 Eh
Sum of electronic and thermal Free Energies -2050.662657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6283 -4.3288 5.7812 7.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7901 -149.3550 -210.6627 9.4066 -13.3149 1.3805

JOB |

Energies

Energy Value Units
SCF Done: -2050.96095523 Eh

Energy Value Units
HF -2050.9609552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6283 -4.3288 5.7812 7.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7901 -149.3550 -210.6627 9.4066 -13.3149 1.3805

JOB |

Energies

Energy Value Units
SCF Done: -2050.96095523 Eh

Energy Value Units
HF -2050.9609552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6283 -4.3288 5.7812 7.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7901 -149.3550 -210.6627 9.4066 -13.3149 1.3805

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04945457 Eh

Energy Value Units
HF -2051.0494546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7481 -4.2636 5.8902 7.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6903 -149.6969 -210.1782 9.4173 -13.3034 1.4843

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