GENERAL INFO

Title: Bifenthrin_trans_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452354
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H22ClF3O2
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: -1800.33640212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7509 2.3544 2.4004 6.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2720 -169.5630 -175.8808 1.0086 4.0390 -2.2000

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Energies

Energy Value Units
SCF Done: -1800.33640212 Eh
Zero-point correction 0.397955 Eh
Thermal correction to Energy 0.425351 Eh
Thermal correction to Enthalpy 0.426295 Eh
Thermal correction to Gibbs Free Energy 0.336481 Eh
Sum of electronic and zero-point Energies -1799.938447 Eh
Sum of electronic and thermal Energies -1799.911051 Eh
Sum of electronic and thermal Enthalpies -1799.910107 Eh
Sum of electronic and thermal Free Energies -1799.999921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7509 2.3544 2.4004 6.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2720 -169.5630 -175.8808 1.0086 4.0390 -2.2000

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Energies

Energy Value Units
SCF Done: -1800.33640213 Eh

Energy Value Units
HF -1800.3364021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7509 2.3544 2.4004 6.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2720 -169.5630 -175.8808 1.0086 4.0390 -2.2000

JOB |

Energies

Energy Value Units
SCF Done: -1800.33640213 Eh

Energy Value Units
HF -1800.3364021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7509 2.3544 2.4004 6.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2720 -169.5630 -175.8808 1.0086 4.0390 -2.2000

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.43074692 Eh

Energy Value Units
HF -1800.4307469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5653 2.3699 2.4554 6.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6619 -169.5508 -175.2323 1.1454 3.8994 -2.3764

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