GENERAL INFO

Title: Permethrin_cis_CONF245_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452808
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

JOB |

Energies

Energy Value Units
SCF Done: -1958.69900247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 0.7926 1.9311 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0637 -160.7011 -170.7151 -9.1636 4.2349 -12.5153

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Energies

Energy Value Units
SCF Done: -1958.69900247 Eh
Zero-point correction 0.360153 Eh
Thermal correction to Energy 0.384539 Eh
Thermal correction to Enthalpy 0.385483 Eh
Thermal correction to Gibbs Free Energy 0.303576 Eh
Sum of electronic and zero-point Energies -1958.338849 Eh
Sum of electronic and thermal Energies -1958.314464 Eh
Sum of electronic and thermal Enthalpies -1958.313519 Eh
Sum of electronic and thermal Free Energies -1958.395427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 0.7926 1.9311 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0637 -160.7011 -170.7151 -9.1636 4.2349 -12.5153

JOB |

Energies

Energy Value Units
SCF Done: -1958.69900247 Eh

Energy Value Units
HF -1958.6990025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 0.7926 1.9311 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0637 -160.7011 -170.7151 -9.1636 4.2349 -12.5153

JOB |

Energies

Energy Value Units
SCF Done: -1958.69900247 Eh

Energy Value Units
HF -1958.6990025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 0.7926 1.9311 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0637 -160.7011 -170.7151 -9.1636 4.2349 -12.5153

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.78127042 Eh

Energy Value Units
HF -1958.7812704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4941 0.7325 1.7864 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5823 -160.6360 -170.2997 -8.6917 3.8639 -12.4113

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