GENERAL INFO

Title: Cypermethrin_zeta_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452540
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: -2050.96054654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0246 -2.7097 -0.2819 4.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9882 -210.2457 -167.4412 15.1965 28.4878 -13.9455

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Energies

Energy Value Units
SCF Done: -2050.96054654 Eh
Zero-point correction 0.358122 Eh
Thermal correction to Energy 0.384596 Eh
Thermal correction to Enthalpy 0.385540 Eh
Thermal correction to Gibbs Free Energy 0.297871 Eh
Sum of electronic and zero-point Energies -2050.602424 Eh
Sum of electronic and thermal Energies -2050.575950 Eh
Sum of electronic and thermal Enthalpies -2050.575006 Eh
Sum of electronic and thermal Free Energies -2050.662676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0246 -2.7097 -0.2819 4.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9882 -210.2458 -167.4412 15.1965 28.4878 -13.9455

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054654 Eh

Energy Value Units
HF -2050.9605465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0246 -2.7097 -0.2819 4.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9882 -210.2457 -167.4412 15.1965 28.4878 -13.9455

JOB |

Energies

Energy Value Units
SCF Done: -2050.96054654 Eh

Energy Value Units
HF -2050.9605465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0246 -2.7097 -0.2819 4.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9882 -210.2457 -167.4412 15.1965 28.4878 -13.9455

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.04911644 Eh

Energy Value Units
HF -2051.0491164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9786 -2.8762 -0.3654 4.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7791 -209.4383 -167.3390 15.7078 28.0574 -13.8082

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