GENERAL INFO

Title: Fluvalinate-tau_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452708
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: -2099.49650954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 -3.4223 0.4014 4.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5506 -220.2813 -203.9673 -26.1452 -6.8342 -3.6138

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Energies

Energy Value Units
SCF Done: -2099.49650954 Eh
Zero-point correction 0.430956 Eh
Thermal correction to Energy 0.462864 Eh
Thermal correction to Enthalpy 0.463809 Eh
Thermal correction to Gibbs Free Energy 0.365150 Eh
Sum of electronic and zero-point Energies -2099.065554 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 -2099.131359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 -3.4223 0.4015 4.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5506 -220.2813 -203.9673 -26.1452 -6.8342 -3.6138

JOB |

Energies

Energy Value Units
SCF Done: -2099.49650954 Eh

Energy Value Units
HF -2099.4965095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 -3.4223 0.4015 4.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5506 -220.2813 -203.9673 -26.1452 -6.8342 -3.6138

JOB |

Energies

Energy Value Units
SCF Done: -2099.49650954 Eh

Energy Value Units
HF -2099.4965095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 -3.4223 0.4015 4.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5506 -220.2813 -203.9673 -26.1452 -6.8342 -3.6138

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2099.61257528 Eh

Energy Value Units
HF -2099.6125753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3249 -3.4042 0.2991 4.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5847 -219.4524 -203.6199 -26.4829 -6.6972 -3.0742

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