GENERAL INFO

Title: Cypermethrin_zeta_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452537
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: -2050.96029353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9526 2.6584 -4.1476 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8881 -171.8854 -197.6076 9.2750 6.4059 -8.4236

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Energies

Energy Value Units
SCF Done: -2050.96029353 Eh
Zero-point correction 0.357708 Eh
Thermal correction to Energy 0.384257 Eh
Thermal correction to Enthalpy 0.385202 Eh
Thermal correction to Gibbs Free Energy 0.295764 Eh
Sum of electronic and zero-point Energies -2050.602586 Eh
Sum of electronic and thermal Energies -2050.576036 Eh
Sum of electronic and thermal Enthalpies -2050.575092 Eh
Sum of electronic and thermal Free Energies -2050.664529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9526 2.6584 -4.1476 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8881 -171.8854 -197.6076 9.2750 6.4059 -8.4236

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029353 Eh

Energy Value Units
HF -2050.9602935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9526 2.6584 -4.1476 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8881 -171.8854 -197.6076 9.2750 6.4059 -8.4236

JOB |

Energies

Energy Value Units
SCF Done: -2050.96029353 Eh

Energy Value Units
HF -2050.9602935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9526 2.6584 -4.1476 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8881 -171.8854 -197.6076 9.2750 6.4059 -8.4236

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.04891576 Eh

Energy Value Units
HF -2051.0489158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9442 2.5093 -4.0669 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9524 -171.2469 -197.2225 9.7967 6.5180 -8.3543

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