GENERAL INFO

Title: Cypermethrin_zeta_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452538
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: -2050.96027299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9682 2.5730 -4.1085 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1749 -173.0594 -196.9908 7.9452 5.6571 -8.0900

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Energies

Energy Value Units
SCF Done: -2050.96027299 Eh
Zero-point correction 0.357688 Eh
Thermal correction to Energy 0.384219 Eh
Thermal correction to Enthalpy 0.385163 Eh
Thermal correction to Gibbs Free Energy 0.296874 Eh
Sum of electronic and zero-point Energies -2050.602585 Eh
Sum of electronic and thermal Energies -2050.576054 Eh
Sum of electronic and thermal Enthalpies -2050.575110 Eh
Sum of electronic and thermal Free Energies -2050.663399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9682 2.5730 -4.1085 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1749 -173.0594 -196.9908 7.9452 5.6571 -8.0900

JOB |

Energies

Energy Value Units
SCF Done: -2050.96027299 Eh

Energy Value Units
HF -2050.960273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9682 2.5730 -4.1085 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1749 -173.0594 -196.9908 7.9452 5.6571 -8.0900

JOB |

Energies

Energy Value Units
SCF Done: -2050.96027299 Eh

Energy Value Units
HF -2050.960273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9682 2.5730 -4.1085 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1749 -173.0594 -196.9908 7.9452 5.6571 -8.0900

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.04887033 Eh

Energy Value Units
HF -2051.0488703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9594 2.4201 -4.0415 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1102 -172.4342 -196.6393 8.5127 5.7894 -7.9803

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