GENERAL INFO

Title: Tefluthrin_trans_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452951
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H14ClF7O2
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: -1966.26909791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0885 4.0242 -0.1491 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4748 -174.3682 -150.1551 -6.6876 -4.3296 -2.0217

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Energies

Energy Value Units
SCF Done: -1966.26909791 Eh
Zero-point correction 0.284043 Eh
Thermal correction to Energy 0.310799 Eh
Thermal correction to Enthalpy 0.311743 Eh
Thermal correction to Gibbs Free Energy 0.222091 Eh
Sum of electronic and zero-point Energies -1965.985055 Eh
Sum of electronic and thermal Energies -1965.958299 Eh
Sum of electronic and thermal Enthalpies -1965.957355 Eh
Sum of electronic and thermal Free Energies -1966.047007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0885 4.0242 -0.1491 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4748 -174.3682 -150.1551 -6.6876 -4.3296 -2.0217

JOB |

Energies

Energy Value Units
SCF Done: -1966.26909791 Eh

Energy Value Units
HF -1966.2690979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0885 4.0242 -0.1491 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4748 -174.3682 -150.1551 -6.6876 -4.3296 -2.0217

JOB |

Energies

Energy Value Units
SCF Done: -1966.26909791 Eh

Energy Value Units
HF -1966.2690979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0885 4.0242 -0.1491 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4748 -174.3682 -150.1551 -6.6876 -4.3296 -2.0217

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.37224774 Eh

Energy Value Units
HF -1966.3722477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8971 4.0227 -0.0924 6.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9349 -172.8694 -149.5358 -6.4904 -4.2145 -1.8457

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