GENERAL INFO

Title: Bifenthrin_trans_CONF80_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452355
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

JOB |

Energies

Energy Value Units
SCF Done: -1800.33640203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7499 2.3533 2.4011 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2697 -169.5618 -175.8813 1.0073 4.0382 -2.2013

JOB |

Energies

Energy Value Units
SCF Done: -1800.33640203 Eh
Zero-point correction 0.397952 Eh
Thermal correction to Energy 0.425346 Eh
Thermal correction to Enthalpy 0.426290 Eh
Thermal correction to Gibbs Free Energy 0.336493 Eh
Sum of electronic and zero-point Energies -1799.938450 Eh
Sum of electronic and thermal Energies -1799.911056 Eh
Sum of electronic and thermal Enthalpies -1799.910112 Eh
Sum of electronic and thermal Free Energies -1799.999909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7499 2.3533 2.4011 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2697 -169.5618 -175.8813 1.0073 4.0382 -2.2013

JOB |

Energies

Energy Value Units
SCF Done: -1800.33640203 Eh

Energy Value Units
HF -1800.336402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7499 2.3533 2.4011 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2697 -169.5618 -175.8813 1.0073 4.0382 -2.2013

JOB |

Energies

Energy Value Units
SCF Done: -1800.33640203 Eh

Energy Value Units
HF -1800.336402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7499 2.3533 2.4011 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2697 -169.5618 -175.8813 1.0073 4.0382 -2.2013

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.43074477 Eh

Energy Value Units
HF -1800.4307448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5643 2.3687 2.4561 6.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6595 -169.5496 -175.2330 1.1439 3.8985 -2.3776

Report data Creative Commons License
This HTML file Creative Commons License