GENERAL INFO

Title: Permethrin_trans_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452818
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1958.71370512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -4.0921 -2.3643 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5023 -161.2933 -166.7842 -2.3358 6.0713 3.1554

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Energies

Energy Value Units
SCF Done: -1958.71370512 Eh
Zero-point correction 0.359950 Eh
Thermal correction to Energy 0.384525 Eh
Thermal correction to Enthalpy 0.385469 Eh
Thermal correction to Gibbs Free Energy 0.302199 Eh
Sum of electronic and zero-point Energies -1958.353755 Eh
Sum of electronic and thermal Energies -1958.329180 Eh
Sum of electronic and thermal Enthalpies -1958.328236 Eh
Sum of electronic and thermal Free Energies -1958.411506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -4.0921 -2.3643 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5022 -161.2933 -166.7842 -2.3358 6.0713 3.1554

JOB |

Energies

Energy Value Units
SCF Done: -1958.71370512 Eh

Energy Value Units
HF -1958.7137051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -4.0921 -2.3643 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5023 -161.2933 -166.7842 -2.3358 6.0713 3.1554

JOB |

Energies

Energy Value Units
SCF Done: -1958.71370512 Eh

Energy Value Units
HF -1958.7137051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -4.0921 -2.3643 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5023 -161.2933 -166.7842 -2.3358 6.0713 3.1554

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.79640937 Eh

Energy Value Units
HF -1958.7964094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4331 -3.9669 -2.4301 4.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3848 -160.8598 -166.3419 -1.7850 5.5726 3.3440

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