GENERAL INFO

Title: Cypermethrin_beta_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452506
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: -2050.97154231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8387 -1.5935 0.6462 3.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0190 -177.8148 -181.6110 14.6978 27.9811 -8.3283

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Energies

Energy Value Units
SCF Done: -2050.97154231 Eh
Zero-point correction 0.357921 Eh
Thermal correction to Energy 0.384352 Eh
Thermal correction to Enthalpy 0.385296 Eh
Thermal correction to Gibbs Free Energy 0.297802 Eh
Sum of electronic and zero-point Energies -2050.613621 Eh
Sum of electronic and thermal Energies -2050.587190 Eh
Sum of electronic and thermal Enthalpies -2050.586246 Eh
Sum of electronic and thermal Free Energies -2050.673740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8387 -1.5935 0.6462 3.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0190 -177.8148 -181.6110 14.6979 27.9811 -8.3283

JOB |

Energies

Energy Value Units
SCF Done: -2050.97154231 Eh

Energy Value Units
HF -2050.9715423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8387 -1.5935 0.6462 3.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0190 -177.8148 -181.6110 14.6978 27.9811 -8.3283

JOB |

Energies

Energy Value Units
SCF Done: -2050.97154231 Eh

Energy Value Units
HF -2050.9715423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8387 -1.5935 0.6462 3.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0190 -177.8148 -181.6110 14.6978 27.9811 -8.3283

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06059609 Eh

Energy Value Units
HF -2051.0605961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8384 -1.4460 0.6377 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6449 -177.1319 -181.3011 15.2185 27.4192 -8.1067

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