GENERAL INFO

Title: Cypermethrin_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452493
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9618 2.6553 -4.1347 5.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7184 -171.9357 -197.6732 9.2332 6.2277 -8.5373

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Energies

Energy Value Units
SCF Done: -2050.96029755 Eh
Zero-point correction 0.357730 Eh
Thermal correction to Energy 0.384269 Eh
Thermal correction to Enthalpy 0.385213 Eh
Thermal correction to Gibbs Free Energy 0.296201 Eh
Sum of electronic and zero-point Energies -2050.602567 Eh
Sum of electronic and thermal Energies -2050.576029 Eh
Sum of electronic and thermal Enthalpies -2050.575085 Eh
Sum of electronic and thermal Free Energies -2050.664096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9618 2.6553 -4.1347 5.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7184 -171.9357 -197.6732 9.2332 6.2277 -8.5373

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029755 Eh

Energy Value Units
HF -2050.9602975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9618 2.6553 -4.1347 5.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7184 -171.9357 -197.6732 9.2332 6.2277 -8.5373

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029755 Eh

Energy Value Units
HF -2050.9602975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9618 2.6553 -4.1347 5.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7184 -171.9357 -197.6732 9.2332 6.2277 -8.5373

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.04892525 Eh

Energy Value Units
HF -2051.0489252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 2.5058 -4.0550 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7834 -171.2970 -197.2865 9.7573 6.3444 -8.4653

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