GENERAL INFO

Title: Cyhalothrin_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452460
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: -1928.50165083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4260 -1.7578 0.7439 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8468 -214.3036 -170.1760 21.6618 27.6968 -12.2241

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Energies

Energy Value Units
SCF Done: -1928.50165083 Eh
Zero-point correction 0.371560 Eh
Thermal correction to Energy 0.400530 Eh
Thermal correction to Enthalpy 0.401474 Eh
Thermal correction to Gibbs Free Energy 0.307815 Eh
Sum of electronic and zero-point Energies -1928.130091 Eh
Sum of electronic and thermal Energies -1928.101121 Eh
Sum of electronic and thermal Enthalpies -1928.100177 Eh
Sum of electronic and thermal Free Energies -1928.193835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4260 -1.7578 0.7439 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8468 -214.3036 -170.1760 21.6618 27.6968 -12.2241

JOB |

Energies

Energy Value Units
SCF Done: -1928.50165083 Eh

Energy Value Units
HF -1928.5016508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4260 -1.7578 0.7439 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8468 -214.3036 -170.1760 21.6619 27.6968 -12.2241

JOB |

Energies

Energy Value Units
SCF Done: -1928.50165083 Eh

Energy Value Units
HF -1928.5016508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4260 -1.7578 0.7439 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8468 -214.3036 -170.1760 21.6619 27.6968 -12.2241

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.60653636 Eh

Energy Value Units
HF -1928.6065364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4946 -1.9672 0.6280 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4837 -213.3611 -170.0196 21.9529 27.1701 -11.9844

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