GENERAL INFO

Title: Fluvalinate-tau_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452707
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H22ClF3N2O3
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: -2099.49650844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5030 3.4255 0.4078 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5688 -220.2977 -203.9457 -26.1667 6.8162 3.5882

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Energies

Energy Value Units
SCF Done: -2099.49650844 Eh
Zero-point correction 0.430963 Eh
Thermal correction to Energy 0.462864 Eh
Thermal correction to Enthalpy 0.463808 Eh
Thermal correction to Gibbs Free Energy 0.365241 Eh
Sum of electronic and zero-point Energies -2099.065546 Eh
Sum of electronic and thermal Energies -2099.033645 Eh
Sum of electronic and thermal Enthalpies -2099.032701 Eh
Sum of electronic and thermal Free Energies -2099.131267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5030 3.4255 0.4078 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5688 -220.2977 -203.9457 -26.1667 6.8162 3.5882

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Energies

Energy Value Units
SCF Done: -2099.49650844 Eh

Energy Value Units
HF -2099.4965084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5030 3.4255 0.4078 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5688 -220.2977 -203.9457 -26.1667 6.8162 3.5882

JOB |

Energies

Energy Value Units
SCF Done: -2099.49650844 Eh

Energy Value Units
HF -2099.4965084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5030 3.4255 0.4078 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5688 -220.2977 -203.9457 -26.1667 6.8162 3.5882

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2099.61257440 Eh

Energy Value Units
HF -2099.6125744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3245 3.4073 0.3052 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6024 -219.4679 -203.5996 -26.5045 6.6782 3.0502

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