GENERAL INFO

Title: Cypermethrin_beta_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452502
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

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Energies

Energy Value Units
SCF Done: -2050.97134538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4333 1.5140 1.2052 3.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4736 -178.3023 -182.2261 16.6945 -25.8864 7.3245

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Energies

Energy Value Units
SCF Done: -2050.97134538 Eh
Zero-point correction 0.358023 Eh
Thermal correction to Energy 0.384455 Eh
Thermal correction to Enthalpy 0.385399 Eh
Thermal correction to Gibbs Free Energy 0.297533 Eh
Sum of electronic and zero-point Energies -2050.613322 Eh
Sum of electronic and thermal Energies -2050.586891 Eh
Sum of electronic and thermal Enthalpies -2050.585947 Eh
Sum of electronic and thermal Free Energies -2050.673813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4333 1.5140 1.2052 3.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4736 -178.3023 -182.2261 16.6945 -25.8864 7.3245

JOB |

Energies

Energy Value Units
SCF Done: -2050.97134538 Eh

Energy Value Units
HF -2050.9713454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4333 1.5140 1.2052 3.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4736 -178.3023 -182.2261 16.6945 -25.8864 7.3245

JOB |

Energies

Energy Value Units
SCF Done: -2050.97134538 Eh

Energy Value Units
HF -2050.9713454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4333 1.5140 1.2052 3.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4736 -178.3023 -182.2261 16.6945 -25.8864 7.3245

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06051738 Eh

Energy Value Units
HF -2051.0605174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4326 1.3801 1.1570 3.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2483 -177.6266 -181.8530 17.1836 -25.3218 7.2033

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