GENERAL INFO

Title: Cypermethrin_theta_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452517
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: -2050.97149600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 1.6851 -4.3941 5.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3805 -177.7807 -195.1286 12.5826 2.1365 -11.7841

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Energies

Energy Value Units
SCF Done: -2050.97149600 Eh
Zero-point correction 0.357856 Eh
Thermal correction to Energy 0.384359 Eh
Thermal correction to Enthalpy 0.385303 Eh
Thermal correction to Gibbs Free Energy 0.297272 Eh
Sum of electronic and zero-point Energies -2050.613640 Eh
Sum of electronic and thermal Energies -2050.587137 Eh
Sum of electronic and thermal Enthalpies -2050.586193 Eh
Sum of electronic and thermal Free Energies -2050.674224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 1.6851 -4.3941 5.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3805 -177.7807 -195.1286 12.5826 2.1365 -11.7841

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149600 Eh

Energy Value Units
HF -2050.971496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 1.6851 -4.3941 5.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3805 -177.7807 -195.1286 12.5826 2.1365 -11.7841

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149600 Eh

Energy Value Units
HF -2050.971496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 1.6851 -4.3941 5.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3805 -177.7807 -195.1286 12.5826 2.1365 -11.7841

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06056290 Eh

Energy Value Units
HF -2051.0605629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1119 1.5445 -4.2885 5.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6578 -176.9585 -194.6567 12.9396 2.3733 -11.7973

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