GENERAL INFO

Title: Bifenthrin_trans_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452352
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
-5.7518 2.3540 2.4009 6.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2768 -169.5686 -175.8769 1.0080 4.0418 -2.1985

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Energies

Energy Value Units
SCF Done: -1800.33640212 Eh
Zero-point correction 0.397951 Eh
Thermal correction to Energy 0.425348 Eh
Thermal correction to Enthalpy 0.426292 Eh
Thermal correction to Gibbs Free Energy 0.336476 Eh
Sum of electronic and zero-point Energies -1799.938451 Eh
Sum of electronic and thermal Energies -1799.911054 Eh
Sum of electronic and thermal Enthalpies -1799.910110 Eh
Sum of electronic and thermal Free Energies -1799.999926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7518 2.3540 2.4009 6.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2768 -169.5686 -175.8769 1.0080 4.0418 -2.1985

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Energies

Energy Value Units
SCF Done: -1800.33640212 Eh

Energy Value Units
HF -1800.3364021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7518 2.3540 2.4009 6.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2768 -169.5686 -175.8769 1.0080 4.0418 -2.1985

JOB |

Energies

Energy Value Units
SCF Done: -1800.33640212 Eh

Energy Value Units
HF -1800.3364021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7518 2.3540 2.4009 6.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2768 -169.5686 -175.8769 1.0080 4.0418 -2.1985

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.43074629 Eh

Energy Value Units
HF -1800.4307463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5662 2.3695 2.4559 6.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6663 -169.5562 -175.2286 1.1448 3.9020 -2.3748

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