GENERAL INFO

Title: Cypermethrin_theta_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452523
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: -2050.96029680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9626 2.6545 -4.1408 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8400 -171.9126 -197.6367 9.2470 6.3063 -8.4904

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Energies

Energy Value Units
SCF Done: -2050.96029680 Eh
Zero-point correction 0.357712 Eh
Thermal correction to Energy 0.384259 Eh
Thermal correction to Enthalpy 0.385203 Eh
Thermal correction to Gibbs Free Energy 0.296011 Eh
Sum of electronic and zero-point Energies -2050.602585 Eh
Sum of electronic and thermal Energies -2050.576038 Eh
Sum of electronic and thermal Enthalpies -2050.575094 Eh
Sum of electronic and thermal Free Energies -2050.664286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9626 2.6545 -4.1408 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8400 -171.9126 -197.6367 9.2470 6.3063 -8.4905

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029680 Eh

Energy Value Units
HF -2050.9602968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9626 2.6545 -4.1408 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8400 -171.9126 -197.6367 9.2470 6.3063 -8.4904

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029680 Eh

Energy Value Units
HF -2050.9602968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9626 2.6545 -4.1408 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8400 -171.9126 -197.6367 9.2470 6.3063 -8.4904

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.04892177 Eh

Energy Value Units
HF -2051.0489218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9542 2.5051 -4.0610 5.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9036 -171.2742 -197.2507 9.7704 6.4217 -8.4186

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