GENERAL INFO

Title: Cypermethrin_zeta_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452532
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: -2050.97149650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0700 1.7031 -4.4099 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3947 -177.5733 -195.2348 12.5633 2.2197 -11.7962

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Energies

Energy Value Units
SCF Done: -2050.97149650 Eh
Zero-point correction 0.357855 Eh
Thermal correction to Energy 0.384359 Eh
Thermal correction to Enthalpy 0.385303 Eh
Thermal correction to Gibbs Free Energy 0.297303 Eh
Sum of electronic and zero-point Energies -2050.613641 Eh
Sum of electronic and thermal Energies -2050.587138 Eh
Sum of electronic and thermal Enthalpies -2050.586194 Eh
Sum of electronic and thermal Free Energies -2050.674194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0700 1.7031 -4.4099 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3947 -177.5733 -195.2348 12.5633 2.2197 -11.7962

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149650 Eh

Energy Value Units
HF -2050.9714965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0700 1.7031 -4.4099 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3947 -177.5733 -195.2348 12.5633 2.2197 -11.7962

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149650 Eh

Energy Value Units
HF -2050.9714965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0700 1.7031 -4.4099 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3947 -177.5733 -195.2348 12.5633 2.2197 -11.7962

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06056811 Eh

Energy Value Units
HF -2051.0605681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0936 1.5634 -4.3037 5.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6746 -176.7533 -194.7607 12.9174 2.4550 -11.8090

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