GENERAL INFO

Title: Cypermethrin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452492
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

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Energies

Energy Value Units
SCF Done: -2050.96075891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 2.2801 -4.6165 5.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7715 -176.6133 -196.9369 13.1315 2.7028 -12.3478

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Energies

Energy Value Units
SCF Done: -2050.96075891 Eh
Zero-point correction 0.358178 Eh
Thermal correction to Energy 0.384499 Eh
Thermal correction to Enthalpy 0.385443 Eh
Thermal correction to Gibbs Free Energy 0.298224 Eh
Sum of electronic and zero-point Energies -2050.602581 Eh
Sum of electronic and thermal Energies -2050.576260 Eh
Sum of electronic and thermal Enthalpies -2050.575316 Eh
Sum of electronic and thermal Free Energies -2050.662535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 2.2801 -4.6165 5.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7715 -176.6133 -196.9369 13.1315 2.7028 -12.3478

JOB |

Energies

Energy Value Units
SCF Done: -2050.96075891 Eh

Energy Value Units
HF -2050.9607589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 2.2801 -4.6165 5.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7715 -176.6133 -196.9369 13.1315 2.7028 -12.3478

JOB |

Energies

Energy Value Units
SCF Done: -2050.96075891 Eh

Energy Value Units
HF -2050.9607589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 2.2801 -4.6165 5.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7715 -176.6133 -196.9369 13.1315 2.7028 -12.3478

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.04947430 Eh

Energy Value Units
HF -2051.0494743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1800 2.1446 -4.4996 5.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1366 -175.7775 -196.4627 13.4275 2.9109 -12.3414

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