GENERAL INFO

Title: Cyfluthrin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452427
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H18Cl2FNO3
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: -2150.23522556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8134 2.9208 -4.3266 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0385 -191.0635 -198.2056 -2.4064 -3.0523 -12.7031

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Energies

Energy Value Units
SCF Done: -2150.23522556 Eh
Zero-point correction 0.350119 Eh
Thermal correction to Energy 0.377398 Eh
Thermal correction to Enthalpy 0.378342 Eh
Thermal correction to Gibbs Free Energy 0.288826 Eh
Sum of electronic and zero-point Energies -2149.885106 Eh
Sum of electronic and thermal Energies -2149.857828 Eh
Sum of electronic and thermal Enthalpies -2149.856884 Eh
Sum of electronic and thermal Free Energies -2149.946400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8134 2.9208 -4.3266 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0385 -191.0635 -198.2056 -2.4064 -3.0523 -12.7031

JOB |

Energies

Energy Value Units
SCF Done: -2150.23522556 Eh

Energy Value Units
HF -2150.2352256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8134 2.9208 -4.3266 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0385 -191.0635 -198.2056 -2.4064 -3.0523 -12.7031

JOB |

Energies

Energy Value Units
SCF Done: -2150.23522556 Eh

Energy Value Units
HF -2150.2352256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8134 2.9208 -4.3266 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0385 -191.0635 -198.2056 -2.4064 -3.0523 -12.7031

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.33024076 Eh

Energy Value Units
HF -2150.3302408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7261 2.6702 -4.2399 6.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4856 -190.2076 -197.7539 -1.2544 -2.7317 -12.7287

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