GENERAL INFO

Title: Permethrin_cis_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452804
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: -1958.71158971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 3.8574 3.8334 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1338 -163.8399 -166.0928 2.9181 -7.1412 3.5233

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Energies

Energy Value Units
SCF Done: -1958.71158971 Eh
Zero-point correction 0.360077 Eh
Thermal correction to Energy 0.384543 Eh
Thermal correction to Enthalpy 0.385487 Eh
Thermal correction to Gibbs Free Energy 0.303012 Eh
Sum of electronic and zero-point Energies -1958.351513 Eh
Sum of electronic and thermal Energies -1958.327047 Eh
Sum of electronic and thermal Enthalpies -1958.326103 Eh
Sum of electronic and thermal Free Energies -1958.408578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 3.8574 3.8334 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1338 -163.8399 -166.0928 2.9181 -7.1412 3.5233

JOB |

Energies

Energy Value Units
SCF Done: -1958.71158971 Eh

Energy Value Units
HF -1958.7115897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 3.8574 3.8334 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1338 -163.8399 -166.0928 2.9181 -7.1412 3.5233

JOB |

Energies

Energy Value Units
SCF Done: -1958.71158971 Eh

Energy Value Units
HF -1958.7115897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 3.8574 3.8334 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1338 -163.8399 -166.0928 2.9181 -7.1412 3.5233

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.79428091 Eh

Energy Value Units
HF -1958.7942809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1117 3.7197 3.8202 5.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2015 -163.2358 -165.7498 2.4455 -6.8265 3.7319

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