GENERAL INFO

Title: Cyfluthrin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452432
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H18Cl2FNO3
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

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Energies

Energy Value Units
SCF Done: -2150.22445562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0395 3.7765 -4.6314 6.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2944 -192.3300 -200.4890 4.0724 0.9155 -12.9226

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Energies

Energy Value Units
SCF Done: -2150.22445562 Eh
Zero-point correction 0.349921 Eh
Thermal correction to Energy 0.377115 Eh
Thermal correction to Enthalpy 0.378059 Eh
Thermal correction to Gibbs Free Energy 0.289387 Eh
Sum of electronic and zero-point Energies -2149.874534 Eh
Sum of electronic and thermal Energies -2149.847341 Eh
Sum of electronic and thermal Enthalpies -2149.846397 Eh
Sum of electronic and thermal Free Energies -2149.935068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0395 3.7765 -4.6314 6.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2944 -192.3300 -200.4890 4.0724 0.9155 -12.9226

JOB |

Energies

Energy Value Units
SCF Done: -2150.22445562 Eh

Energy Value Units
HF -2150.2244556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0395 3.7765 -4.6314 6.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2944 -192.3300 -200.4890 4.0724 0.9155 -12.9226

JOB |

Energies

Energy Value Units
SCF Done: -2150.22445562 Eh

Energy Value Units
HF -2150.2244556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0395 3.7765 -4.6314 6.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2944 -192.3300 -200.4890 4.0724 0.9155 -12.9226

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.31916167 Eh

Energy Value Units
HF -2150.3191617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0255 3.5557 -4.4928 6.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4052 -191.1761 -199.9444 4.9428 1.1584 -12.9654

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