GENERAL INFO

Title: Cyfluthrin_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452430
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: -2150.23510441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1327 -3.6469 -3.8750 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1778 -183.6139 -197.8558 6.5295 -9.1433 9.3197

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Energies

Energy Value Units
SCF Done: -2150.23510441 Eh
Zero-point correction 0.349738 Eh
Thermal correction to Energy 0.376203 Eh
Thermal correction to Enthalpy 0.377147 Eh
Thermal correction to Gibbs Free Energy 0.290226 Eh
Sum of electronic and zero-point Energies -2149.885367 Eh
Sum of electronic and thermal Energies -2149.858901 Eh
Sum of electronic and thermal Enthalpies -2149.857957 Eh
Sum of electronic and thermal Free Energies -2149.944879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1327 -3.6469 -3.8750 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1778 -183.6139 -197.8558 6.5295 -9.1433 9.3197

JOB |

Energies

Energy Value Units
SCF Done: -2150.23510441 Eh

Energy Value Units
HF -2150.2351044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1327 -3.6469 -3.8750 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1778 -183.6139 -197.8558 6.5295 -9.1433 9.3197

JOB |

Energies

Energy Value Units
SCF Done: -2150.23510441 Eh

Energy Value Units
HF -2150.2351044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1327 -3.6469 -3.8750 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1778 -183.6139 -197.8558 6.5295 -9.1433 9.3197

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.32998642 Eh

Energy Value Units
HF -2150.3299864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1332 -3.4383 -3.7667 5.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2786 -182.5377 -197.3790 7.2586 -9.2039 9.3204

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