GENERAL INFO

Title: Permethrin_cis_CONF148_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452805
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H20Cl2O3
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: -1958.70007649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 4.7883 -2.3468 5.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6978 -156.6821 -168.2636 23.2994 4.2631 -0.4447

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Energies

Energy Value Units
SCF Done: -1958.70007649 Eh
Zero-point correction 0.359692 Eh
Thermal correction to Energy 0.384301 Eh
Thermal correction to Enthalpy 0.385245 Eh
Thermal correction to Gibbs Free Energy 0.302267 Eh
Sum of electronic and zero-point Energies -1958.340385 Eh
Sum of electronic and thermal Energies -1958.315775 Eh
Sum of electronic and thermal Enthalpies -1958.314831 Eh
Sum of electronic and thermal Free Energies -1958.397810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 4.7883 -2.3468 5.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6978 -156.6821 -168.2636 23.2994 4.2631 -0.4447

JOB |

Energies

Energy Value Units
SCF Done: -1958.70007649 Eh

Energy Value Units
HF -1958.7000765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 4.7883 -2.3468 5.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6978 -156.6821 -168.2636 23.2994 4.2631 -0.4447

JOB |

Energies

Energy Value Units
SCF Done: -1958.70007649 Eh

Energy Value Units
HF -1958.7000765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 4.7883 -2.3468 5.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6978 -156.6821 -168.2636 23.2994 4.2631 -0.4447

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.78228603 Eh

Energy Value Units
HF -1958.782286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0616 4.8163 -2.2028 5.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9064 -157.1064 -167.7543 22.9512 4.2495 -0.5736

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