GENERAL INFO

Title: Alphacypermethrin_CONF271_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452324
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2050.96770565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0283 4.9242 -2.5265 5.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0249 -170.1650 -189.5808 0.4841 -9.9614 22.0134

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Energies

Energy Value Units
SCF Done: -2050.96770565 Eh
Zero-point correction 0.358162 Eh
Thermal correction to Energy 0.384543 Eh
Thermal correction to Enthalpy 0.385487 Eh
Thermal correction to Gibbs Free Energy 0.296816 Eh
Sum of electronic and zero-point Energies -2050.609543 Eh
Sum of electronic and thermal Energies -2050.583163 Eh
Sum of electronic and thermal Enthalpies -2050.582219 Eh
Sum of electronic and thermal Free Energies -2050.670890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0283 4.9242 -2.5265 5.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0249 -170.1650 -189.5808 0.4841 -9.9614 22.0134

JOB |

Energies

Energy Value Units
SCF Done: -2050.96770565 Eh

Energy Value Units
HF -2050.9677056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0283 4.9242 -2.5265 5.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0249 -170.1650 -189.5808 0.4841 -9.9614 22.0134

JOB |

Energies

Energy Value Units
SCF Done: -2050.96770565 Eh

Energy Value Units
HF -2050.9677056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0283 4.9242 -2.5265 5.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0249 -170.1650 -189.5808 0.4841 -9.9614 22.0134

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.05676600 Eh

Energy Value Units
HF -2051.056766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0961 4.9364 -2.5092 5.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2917 -170.5353 -189.1825 0.5833 -10.2084 21.6972

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