GENERAL INFO

Title: Bifenthrin_cis_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452339
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: -1800.33758998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 1.8867 -3.9507 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0995 -177.6738 -174.4148 -4.6380 -7.8971 6.6778

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Energies

Energy Value Units
SCF Done: -1800.33758998 Eh
Zero-point correction 0.398133 Eh
Thermal correction to Energy 0.425367 Eh
Thermal correction to Enthalpy 0.426312 Eh
Thermal correction to Gibbs Free Energy 0.338901 Eh
Sum of electronic and zero-point Energies -1799.939457 Eh
Sum of electronic and thermal Energies -1799.912223 Eh
Sum of electronic and thermal Enthalpies -1799.911278 Eh
Sum of electronic and thermal Free Energies -1799.998689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 1.8867 -3.9507 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0995 -177.6738 -174.4148 -4.6380 -7.8971 6.6778

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Energies

Energy Value Units
SCF Done: -1800.33758998 Eh

Energy Value Units
HF -1800.33759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 1.8867 -3.9507 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0995 -177.6738 -174.4148 -4.6380 -7.8971 6.6778

JOB |

Energies

Energy Value Units
SCF Done: -1800.33758998 Eh

Energy Value Units
HF -1800.33759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 1.8867 -3.9507 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0995 -177.6738 -174.4148 -4.6380 -7.8971 6.6778

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.43169916 Eh

Energy Value Units
HF -1800.4316992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5732 1.8651 -3.9239 5.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0432 -177.0645 -174.0271 -4.6138 -7.9074 6.0938

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