GENERAL INFO

Title: Lambdacyhalothrin_CONF133_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452777
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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: -1928.50148714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 1.4547 -4.9722 5.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6223 -186.2190 -202.1211 4.7901 -2.3023 -35.2946

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Energies

Energy Value Units
SCF Done: -1928.50148714 Eh
Zero-point correction 0.371816 Eh
Thermal correction to Energy 0.400643 Eh
Thermal correction to Enthalpy 0.401587 Eh
Thermal correction to Gibbs Free Energy 0.308519 Eh
Sum of electronic and zero-point Energies -1928.129672 Eh
Sum of electronic and thermal Energies -1928.100844 Eh
Sum of electronic and thermal Enthalpies -1928.099900 Eh
Sum of electronic and thermal Free Energies -1928.192968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 1.4547 -4.9722 5.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6223 -186.2190 -202.1211 4.7901 -2.3023 -35.2946

JOB |

Energies

Energy Value Units
SCF Done: -1928.50148714 Eh

Energy Value Units
HF -1928.5014871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 1.4547 -4.9722 5.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6223 -186.2190 -202.1211 4.7901 -2.3023 -35.2946

JOB |

Energies

Energy Value Units
SCF Done: -1928.50148714 Eh

Energy Value Units
HF -1928.5014871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 1.4547 -4.9722 5.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6223 -186.2190 -202.1211 4.7901 -2.3023 -35.2946

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.60603795 Eh

Energy Value Units
HF -1928.6060379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6902 1.2234 -5.0548 5.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7641 -185.7286 -201.7338 4.9805 -2.1556 -34.8004

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