GENERAL INFO

Title: Cyhalothrin_CONF283_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452463
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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: -1928.49156629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5724 -1.6046 0.6616 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1511 -216.3424 -170.0140 22.4028 30.2115 -11.3895

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Energies

Energy Value Units
SCF Done: -1928.49156629 Eh
Zero-point correction 0.371267 Eh
Thermal correction to Energy 0.400328 Eh
Thermal correction to Enthalpy 0.401272 Eh
Thermal correction to Gibbs Free Energy 0.306452 Eh
Sum of electronic and zero-point Energies -1928.120299 Eh
Sum of electronic and thermal Energies -1928.091238 Eh
Sum of electronic and thermal Enthalpies -1928.090294 Eh
Sum of electronic and thermal Free Energies -1928.185114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5724 -1.6046 0.6616 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1511 -216.3423 -170.0140 22.4028 30.2115 -11.3895

JOB |

Energies

Energy Value Units
SCF Done: -1928.49156629 Eh

Energy Value Units
HF -1928.4915663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5724 -1.6046 0.6616 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1511 -216.3423 -170.0140 22.4028 30.2115 -11.3895

JOB |

Energies

Energy Value Units
SCF Done: -1928.49156629 Eh

Energy Value Units
HF -1928.4915663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5724 -1.6046 0.6616 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1511 -216.3423 -170.0140 22.4028 30.2115 -11.3895

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.59600655 Eh

Energy Value Units
HF -1928.5960066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6523 -1.8209 0.5385 2.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9494 -215.3852 -169.8686 22.7317 29.6322 -11.2353

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