GENERAL INFO

Title: Cyfluthrin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452428
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: -2150.23516541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5424 3.2564 -3.8547 6.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1213 -185.4706 -200.5479 -0.2855 -0.1926 -13.4305

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Energies

Energy Value Units
SCF Done: -2150.23516541 Eh
Zero-point correction 0.349878 Eh
Thermal correction to Energy 0.377193 Eh
Thermal correction to Enthalpy 0.378137 Eh
Thermal correction to Gibbs Free Energy 0.288667 Eh
Sum of electronic and zero-point Energies -2149.885288 Eh
Sum of electronic and thermal Energies -2149.857973 Eh
Sum of electronic and thermal Enthalpies -2149.857029 Eh
Sum of electronic and thermal Free Energies -2149.946499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5424 3.2564 -3.8547 6.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1213 -185.4706 -200.5479 -0.2854 -0.1926 -13.4305

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Energies

Energy Value Units
SCF Done: -2150.23516541 Eh

Energy Value Units
HF -2150.2351654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5424 3.2564 -3.8547 6.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1213 -185.4706 -200.5479 -0.2855 -0.1926 -13.4306

JOB |

Energies

Energy Value Units
SCF Done: -2150.23516541 Eh

Energy Value Units
HF -2150.2351654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5424 3.2564 -3.8547 6.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1213 -185.4706 -200.5479 -0.2855 -0.1926 -13.4305

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.33018202 Eh

Energy Value Units
HF -2150.330182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4492 3.0215 -3.7841 5.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5560 -184.8429 -200.0446 0.8193 0.0692 -13.3842

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