GENERAL INFO

Title: Cyfluthrin_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452434
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: -2150.22447468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2044 4.1583 -4.0358 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4856 -184.6018 -199.2255 6.6207 8.8181 -9.4630

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Energies

Energy Value Units
SCF Done: -2150.22447468 Eh
Zero-point correction 0.349752 Eh
Thermal correction to Energy 0.377034 Eh
Thermal correction to Enthalpy 0.377978 Eh
Thermal correction to Gibbs Free Energy 0.288909 Eh
Sum of electronic and zero-point Energies -2149.874723 Eh
Sum of electronic and thermal Energies -2149.847440 Eh
Sum of electronic and thermal Enthalpies -2149.846496 Eh
Sum of electronic and thermal Free Energies -2149.935566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2044 4.1583 -4.0358 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4856 -184.6018 -199.2255 6.6207 8.8181 -9.4630

JOB |

Energies

Energy Value Units
SCF Done: -2150.22447468 Eh

Energy Value Units
HF -2150.2244747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2044 4.1583 -4.0358 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4856 -184.6018 -199.2255 6.6207 8.8181 -9.4630

JOB |

Energies

Energy Value Units
SCF Done: -2150.22447468 Eh

Energy Value Units
HF -2150.2244747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2044 4.1583 -4.0358 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4856 -184.6018 -199.2255 6.6207 8.8181 -9.4630

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.31894170 Eh

Energy Value Units
HF -2150.3189417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2035 3.9502 -3.9140 5.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6705 -183.5085 -198.7495 7.3301 8.8638 -9.4737

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