GENERAL INFO

Title: Bifenthrin_cis_CONF243_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452345
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: -1800.32334390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 -2.0557 -3.9498 4.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0213 -197.5828 -165.8438 8.2661 -13.4877 7.4779

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Energies

Energy Value Units
SCF Done: -1800.32334390 Eh
Zero-point correction 0.397689 Eh
Thermal correction to Energy 0.425133 Eh
Thermal correction to Enthalpy 0.426077 Eh
Thermal correction to Gibbs Free Energy 0.337673 Eh
Sum of electronic and zero-point Energies -1799.925654 Eh
Sum of electronic and thermal Energies -1799.898211 Eh
Sum of electronic and thermal Enthalpies -1799.897267 Eh
Sum of electronic and thermal Free Energies -1799.985671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 -2.0557 -3.9498 4.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0213 -197.5828 -165.8438 8.2661 -13.4877 7.4779

JOB |

Energies

Energy Value Units
SCF Done: -1800.32334390 Eh

Energy Value Units
HF -1800.3233439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 -2.0557 -3.9498 4.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0213 -197.5828 -165.8438 8.2662 -13.4877 7.4779

JOB |

Energies

Energy Value Units
SCF Done: -1800.32334390 Eh

Energy Value Units
HF -1800.3233439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 -2.0557 -3.9498 4.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0213 -197.5828 -165.8438 8.2662 -13.4877 7.4779

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41687091 Eh

Energy Value Units
HF -1800.4168709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 -1.9462 -3.9164 4.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2901 -196.7964 -165.7211 8.3445 -13.5069 7.3939

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