GENERAL INFO

Title: Cyfluthrin_beta_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452451
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

JOB |

Energies

Energy Value Units
SCF Done: -2150.22440916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9484 -1.2786 0.4572 4.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3461 -225.8950 -171.2255 -1.7892 -22.7253 -16.6480

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Energies

Energy Value Units
SCF Done: -2150.22440916 Eh
Zero-point correction 0.349846 Eh
Thermal correction to Energy 0.377212 Eh
Thermal correction to Enthalpy 0.378156 Eh
Thermal correction to Gibbs Free Energy 0.288566 Eh
Sum of electronic and zero-point Energies -2149.874563 Eh
Sum of electronic and thermal Energies -2149.847197 Eh
Sum of electronic and thermal Enthalpies -2149.846253 Eh
Sum of electronic and thermal Free Energies -2149.935843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9484 -1.2786 0.4572 4.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3461 -225.8950 -171.2255 -1.7892 -22.7253 -16.6480

JOB |

Energies

Energy Value Units
SCF Done: -2150.22440916 Eh

Energy Value Units
HF -2150.2244092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9484 -1.2786 0.4572 4.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3461 -225.8950 -171.2255 -1.7892 -22.7253 -16.6480

JOB |

Energies

Energy Value Units
SCF Done: -2150.22440916 Eh

Energy Value Units
HF -2150.2244092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9484 -1.2786 0.4572 4.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3461 -225.8950 -171.2255 -1.7892 -22.7253 -16.6480

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.31890448 Eh

Energy Value Units
HF -2150.3189045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8082 -1.5542 0.3718 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5704 -224.9729 -171.0430 -2.8075 -22.4066 -16.4093

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