GENERAL INFO

Title: Tefluthrin_cis_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452937
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: -1966.27011045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -1.3265 3.2697 3.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7801 -176.0101 -172.3540 7.3181 8.6550 -1.3245

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Energies

Energy Value Units
SCF Done: -1966.27011045 Eh
Zero-point correction 0.283856 Eh
Thermal correction to Energy 0.310699 Eh
Thermal correction to Enthalpy 0.311643 Eh
Thermal correction to Gibbs Free Energy 0.223440 Eh
Sum of electronic and zero-point Energies -1965.986254 Eh
Sum of electronic and thermal Energies -1965.959412 Eh
Sum of electronic and thermal Enthalpies -1965.958468 Eh
Sum of electronic and thermal Free Energies -1966.046671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -1.3264 3.2697 3.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7801 -176.0101 -172.3540 7.3181 8.6550 -1.3245

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Energies

Energy Value Units
SCF Done: -1966.27011045 Eh

Energy Value Units
HF -1966.2701105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -1.3265 3.2697 3.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7801 -176.0101 -172.3540 7.3181 8.6550 -1.3245

JOB |

Energies

Energy Value Units
SCF Done: -1966.27011045 Eh

Energy Value Units
HF -1966.2701105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -1.3264 3.2697 3.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7801 -176.0101 -172.3540 7.3181 8.6550 -1.3245

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.37240872 Eh

Energy Value Units
HF -1966.3724087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1112 -1.2264 3.2782 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7232 -174.9638 -171.1540 7.2563 8.7516 -1.6669

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