GENERAL INFO

Title: Cypermethrin_zeta_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452536
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: -2050.97128747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8363 2.2837 -4.1195 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4256 -170.9897 -197.1733 10.9741 6.2268 -9.4884

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Energies

Energy Value Units
SCF Done: -2050.97128747 Eh
Zero-point correction 0.357897 Eh
Thermal correction to Energy 0.384382 Eh
Thermal correction to Enthalpy 0.385326 Eh
Thermal correction to Gibbs Free Energy 0.296737 Eh
Sum of electronic and zero-point Energies -2050.613391 Eh
Sum of electronic and thermal Energies -2050.586906 Eh
Sum of electronic and thermal Enthalpies -2050.585962 Eh
Sum of electronic and thermal Free Energies -2050.674550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8363 2.2837 -4.1195 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4256 -170.9897 -197.1733 10.9741 6.2268 -9.4884

JOB |

Energies

Energy Value Units
SCF Done: -2050.97128747 Eh

Energy Value Units
HF -2050.9712875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8363 2.2837 -4.1195 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4256 -170.9897 -197.1733 10.9741 6.2268 -9.4884

JOB |

Energies

Energy Value Units
SCF Done: -2050.97128747 Eh

Energy Value Units
HF -2050.9712875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8363 2.2837 -4.1195 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4256 -170.9897 -197.1733 10.9741 6.2268 -9.4884

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.06033229 Eh

Energy Value Units
HF -2051.0603323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8418 2.1441 -4.0317 4.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6012 -170.3308 -196.7131 11.4052 6.3553 -9.4710

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