GENERAL INFO

Title: Cyfluthrin_beta_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452445
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: -2150.23509012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1841 -3.6046 -3.9025 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0849 -183.4838 -197.9849 -6.5704 8.8556 9.5818

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Energies

Energy Value Units
SCF Done: -2150.23509012 Eh
Zero-point correction 0.349828 Eh
Thermal correction to Energy 0.377141 Eh
Thermal correction to Enthalpy 0.378085 Eh
Thermal correction to Gibbs Free Energy 0.288530 Eh
Sum of electronic and zero-point Energies -2149.885262 Eh
Sum of electronic and thermal Energies -2149.857949 Eh
Sum of electronic and thermal Enthalpies -2149.857005 Eh
Sum of electronic and thermal Free Energies -2149.946560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1841 -3.6046 -3.9025 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0849 -183.4838 -197.9849 -6.5704 8.8556 9.5818

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Energies

Energy Value Units
SCF Done: -2150.23509012 Eh

Energy Value Units
HF -2150.2350901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1841 -3.6046 -3.9025 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0849 -183.4838 -197.9849 -6.5704 8.8556 9.5818

JOB |

Energies

Energy Value Units
SCF Done: -2150.23509012 Eh

Energy Value Units
HF -2150.2350901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1841 -3.6046 -3.9025 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0849 -183.4838 -197.9849 -6.5704 8.8556 9.5818

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.32996948 Eh

Energy Value Units
HF -2150.3299695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1824 -3.3983 -3.7914 5.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1658 -182.4437 -197.4982 -7.3179 8.9218 9.5861

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