GENERAL INFO

Title: Cypermethrin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452490
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: -2050.97149473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1398 1.6397 -4.3703 5.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1909 -178.3426 -194.9667 12.4219 1.7539 -11.7830

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Energies

Energy Value Units
SCF Done: -2050.97149473 Eh
Zero-point correction 0.357911 Eh
Thermal correction to Energy 0.384395 Eh
Thermal correction to Enthalpy 0.385339 Eh
Thermal correction to Gibbs Free Energy 0.297450 Eh
Sum of electronic and zero-point Energies -2050.613583 Eh
Sum of electronic and thermal Energies -2050.587100 Eh
Sum of electronic and thermal Enthalpies -2050.586155 Eh
Sum of electronic and thermal Free Energies -2050.674045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1398 1.6397 -4.3703 5.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1909 -178.3426 -194.9667 12.4220 1.7539 -11.7830

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149473 Eh

Energy Value Units
HF -2050.9714947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1398 1.6397 -4.3703 5.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1909 -178.3426 -194.9667 12.4220 1.7539 -11.7830

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149473 Eh

Energy Value Units
HF -2050.9714947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1398 1.6397 -4.3703 5.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1908 -178.3426 -194.9667 12.4219 1.7539 -11.7830

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06056047 Eh

Energy Value Units
HF -2051.0605605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1613 1.4963 -4.2670 5.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4553 -177.5137 -194.5020 12.7951 1.9989 -11.7941

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