GENERAL INFO

Title: Bifenthrin_cis_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452341
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: -1800.33759016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 1.8878 -3.9510 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0995 -177.6815 -174.4122 -4.6358 -7.8984 6.6817

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Energies

Energy Value Units
SCF Done: -1800.33759016 Eh
Zero-point correction 0.398132 Eh
Thermal correction to Energy 0.425366 Eh
Thermal correction to Enthalpy 0.426310 Eh
Thermal correction to Gibbs Free Energy 0.338903 Eh
Sum of electronic and zero-point Energies -1799.939459 Eh
Sum of electronic and thermal Energies -1799.912224 Eh
Sum of electronic and thermal Enthalpies -1799.911280 Eh
Sum of electronic and thermal Free Energies -1799.998688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 1.8878 -3.9510 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0995 -177.6815 -174.4122 -4.6358 -7.8984 6.6817

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Energies

Energy Value Units
SCF Done: -1800.33759016 Eh

Energy Value Units
HF -1800.3375902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 1.8878 -3.9510 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0995 -177.6815 -174.4122 -4.6358 -7.8984 6.6817

JOB |

Energies

Energy Value Units
SCF Done: -1800.33759016 Eh

Energy Value Units
HF -1800.3375902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 1.8878 -3.9510 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0995 -177.6815 -174.4122 -4.6358 -7.8984 6.6817

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.43169875 Eh

Energy Value Units
HF -1800.4316988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5714 1.8662 -3.9242 5.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0433 -177.0718 -174.0245 -4.6118 -7.9087 6.0977

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