GENERAL INFO

Title: Cyfluthrin_beta_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452446
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: -2150.23304197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 3.1785 0.2845 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4967 -193.6594 -180.6499 -3.5650 18.6248 -19.4766

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Energies

Energy Value Units
SCF Done: -2150.23304197 Eh
Zero-point correction 0.349476 Eh
Thermal correction to Energy 0.376928 Eh
Thermal correction to Enthalpy 0.377872 Eh
Thermal correction to Gibbs Free Energy 0.286394 Eh
Sum of electronic and zero-point Energies -2149.883566 Eh
Sum of electronic and thermal Energies -2149.856114 Eh
Sum of electronic and thermal Enthalpies -2149.855170 Eh
Sum of electronic and thermal Free Energies -2149.946648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 3.1785 0.2845 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4966 -193.6594 -180.6499 -3.5650 18.6248 -19.4766

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Energies

Energy Value Units
SCF Done: -2150.23304197 Eh

Energy Value Units
HF -2150.233042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 3.1785 0.2845 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4966 -193.6594 -180.6499 -3.5650 18.6248 -19.4766

JOB |

Energies

Energy Value Units
SCF Done: -2150.23304197 Eh

Energy Value Units
HF -2150.233042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 3.1785 0.2845 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4966 -193.6594 -180.6499 -3.5650 18.6248 -19.4766

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.32818144 Eh

Energy Value Units
HF -2150.3281814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7212 3.2186 0.2239 3.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3927 -193.9452 -180.2399 -3.0194 18.0436 -19.1972

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