GENERAL INFO

Title: Cypermethrin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452491
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: -2050.96947132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 -0.1040 -4.6651 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8345 -188.9020 -174.9208 18.4982 2.8896 -10.6930

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Energies

Energy Value Units
SCF Done: -2050.96947132 Eh
Zero-point correction 0.357755 Eh
Thermal correction to Energy 0.384174 Eh
Thermal correction to Enthalpy 0.385118 Eh
Thermal correction to Gibbs Free Energy 0.297805 Eh
Sum of electronic and zero-point Energies -2050.611716 Eh
Sum of electronic and thermal Energies -2050.585297 Eh
Sum of electronic and thermal Enthalpies -2050.584353 Eh
Sum of electronic and thermal Free Energies -2050.671666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 -0.1040 -4.6651 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8345 -188.9020 -174.9208 18.4982 2.8896 -10.6930

JOB |

Energies

Energy Value Units
SCF Done: -2050.96947132 Eh

Energy Value Units
HF -2050.9694713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 -0.1040 -4.6651 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8345 -188.9020 -174.9208 18.4982 2.8896 -10.6930

JOB |

Energies

Energy Value Units
SCF Done: -2050.96947132 Eh

Energy Value Units
HF -2050.9694713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 -0.1040 -4.6651 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8344 -188.9020 -174.9208 18.4982 2.8896 -10.6930

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.05863822 Eh

Energy Value Units
HF -2051.0586382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0184 -0.2434 -4.7166 4.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8202 -188.2543 -174.3965 19.0115 3.3738 -10.7718

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