GENERAL INFO

Title: Cyfluthrin_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452435
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: -2150.22241764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4693 4.1999 -1.3208 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7948 -169.6689 -200.0933 -6.1722 -4.6910 18.6201

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Energies

Energy Value Units
SCF Done: -2150.22241764 Eh
Zero-point correction 0.349482 Eh
Thermal correction to Energy 0.376951 Eh
Thermal correction to Enthalpy 0.377895 Eh
Thermal correction to Gibbs Free Energy 0.286691 Eh
Sum of electronic and zero-point Energies -2149.872936 Eh
Sum of electronic and thermal Energies -2149.845467 Eh
Sum of electronic and thermal Enthalpies -2149.844523 Eh
Sum of electronic and thermal Free Energies -2149.935727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4693 4.1998 -1.3208 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7948 -169.6689 -200.0933 -6.1723 -4.6910 18.6201

JOB |

Energies

Energy Value Units
SCF Done: -2150.22241764 Eh

Energy Value Units
HF -2150.2224176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4693 4.1999 -1.3208 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7948 -169.6689 -200.0933 -6.1723 -4.6910 18.6201

JOB |

Energies

Energy Value Units
SCF Done: -2150.22241764 Eh

Energy Value Units
HF -2150.2224176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4693 4.1999 -1.3208 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7948 -169.6689 -200.0933 -6.1723 -4.6910 18.6201

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.31701881 Eh

Energy Value Units
HF -2150.3170188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2990 4.2422 -1.3934 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3208 -170.0634 -199.5174 -5.6910 -5.0861 18.3784

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