GENERAL INFO

Title: Alphacypermethrin_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452327
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: -2050.95856719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6378 -0.9429 -0.9545 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8339 -163.8923 -194.7558 -10.0748 0.9470 0.2647

JOB |

Energies

Energy Value Units
SCF Done: -2050.95856719 Eh
Zero-point correction 0.357708 Eh
Thermal correction to Energy 0.384111 Eh
Thermal correction to Enthalpy 0.385055 Eh
Thermal correction to Gibbs Free Energy 0.298379 Eh
Sum of electronic and zero-point Energies -2050.600859 Eh
Sum of electronic and thermal Energies -2050.574456 Eh
Sum of electronic and thermal Enthalpies -2050.573512 Eh
Sum of electronic and thermal Free Energies -2050.660188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6378 -0.9429 -0.9545 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8340 -163.8922 -194.7558 -10.0748 0.9470 0.2647

JOB |

Energies

Energy Value Units
SCF Done: -2050.95856719 Eh

Energy Value Units
HF -2050.9585672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6378 -0.9429 -0.9545 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8339 -163.8923 -194.7558 -10.0748 0.9470 0.2647

JOB |

Energies

Energy Value Units
SCF Done: -2050.95856719 Eh

Energy Value Units
HF -2050.9585672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6378 -0.9429 -0.9545 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8339 -163.8923 -194.7558 -10.0748 0.9470 0.2647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04711388 Eh

Energy Value Units
HF -2051.0471139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5575 -1.0075 -1.1055 3.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6445 -163.9522 -194.3087 -10.2001 1.2688 0.1412

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