GENERAL INFO

Title: Bifenthrin_cis_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452344
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7767 1.6562 -4.4832 5.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1093 -176.2743 -174.5400 -5.8640 -8.3563 7.4835

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463951 Eh
Zero-point correction 0.398153 Eh
Thermal correction to Energy 0.425257 Eh
Thermal correction to Enthalpy 0.426202 Eh
Thermal correction to Gibbs Free Energy 0.339597 Eh
Sum of electronic and zero-point Energies -1799.926487 Eh
Sum of electronic and thermal Energies -1799.899382 Eh
Sum of electronic and thermal Enthalpies -1799.898438 Eh
Sum of electronic and thermal Free Energies -1799.985042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7767 1.6562 -4.4832 5.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1093 -176.2743 -174.5400 -5.8640 -8.3563 7.4835

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463951 Eh

Energy Value Units
HF -1800.3246395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7767 1.6562 -4.4832 5.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1093 -176.2743 -174.5400 -5.8640 -8.3563 7.4835

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463951 Eh

Energy Value Units
HF -1800.3246395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7767 1.6562 -4.4832 5.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1093 -176.2743 -174.5400 -5.8640 -8.3563 7.4835

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41851185 Eh

Energy Value Units
HF -1800.4185118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6987 1.6513 -4.4704 5.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9954 -175.7178 -174.1285 -5.8340 -8.4104 6.8850

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