GENERAL INFO

Title: Permethrin_cis_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452802
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: -1958.71005289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0061 -0.4755 -2.4118 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9144 -149.2910 -163.0836 10.7239 -12.4726 -3.2208

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Energies

Energy Value Units
SCF Done: -1958.71005289 Eh
Zero-point correction 0.359770 Eh
Thermal correction to Energy 0.384351 Eh
Thermal correction to Enthalpy 0.385296 Eh
Thermal correction to Gibbs Free Energy 0.301118 Eh
Sum of electronic and zero-point Energies -1958.350283 Eh
Sum of electronic and thermal Energies -1958.325702 Eh
Sum of electronic and thermal Enthalpies -1958.324757 Eh
Sum of electronic and thermal Free Energies -1958.408935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0061 -0.4755 -2.4118 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9144 -149.2910 -163.0836 10.7239 -12.4726 -3.2208

JOB |

Energies

Energy Value Units
SCF Done: -1958.71005289 Eh

Energy Value Units
HF -1958.7100529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0061 -0.4755 -2.4118 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9144 -149.2910 -163.0836 10.7239 -12.4726 -3.2208

JOB |

Energies

Energy Value Units
SCF Done: -1958.71005289 Eh

Energy Value Units
HF -1958.7100529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0061 -0.4755 -2.4118 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9144 -149.2910 -163.0836 10.7239 -12.4726 -3.2208

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.79278273 Eh

Energy Value Units
HF -1958.7927827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0415 -0.4881 -2.5264 3.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6766 -149.5177 -162.7460 10.3178 -12.0411 -2.9132

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