GENERAL INFO

Title: Bifenthrin_cis_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452342
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: -1800.32463934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7757 1.6578 -4.4838 5.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1019 -176.2830 -174.5349 -5.8614 -8.3564 7.4860

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Energies

Energy Value Units
SCF Done: -1800.32463934 Eh
Zero-point correction 0.398153 Eh
Thermal correction to Energy 0.425259 Eh
Thermal correction to Enthalpy 0.426203 Eh
Thermal correction to Gibbs Free Energy 0.339591 Eh
Sum of electronic and zero-point Energies -1799.926487 Eh
Sum of electronic and thermal Energies -1799.899381 Eh
Sum of electronic and thermal Enthalpies -1799.898436 Eh
Sum of electronic and thermal Free Energies -1799.985049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7757 1.6578 -4.4838 5.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1019 -176.2830 -174.5349 -5.8614 -8.3564 7.4860

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463934 Eh

Energy Value Units
HF -1800.3246393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7757 1.6578 -4.4838 5.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1019 -176.2830 -174.5349 -5.8614 -8.3564 7.4860

JOB |

Energies

Energy Value Units
SCF Done: -1800.32463934 Eh

Energy Value Units
HF -1800.3246393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7757 1.6578 -4.4838 5.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1019 -176.2830 -174.5349 -5.8614 -8.3564 7.4860

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.41851320 Eh

Energy Value Units
HF -1800.4185132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6977 1.6529 -4.4709 5.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9882 -175.7257 -174.1236 -5.8316 -8.4105 6.8874

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