GENERAL INFO

Title: Cyfluthrin_beta_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452450
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: -2150.22295832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0992 2.0159 -5.7388 6.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8422 -204.7959 -178.6167 -6.2822 -4.5533 -9.5400

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Energies

Energy Value Units
SCF Done: -2150.22295832 Eh
Zero-point correction 0.349495 Eh
Thermal correction to Energy 0.376758 Eh
Thermal correction to Enthalpy 0.377702 Eh
Thermal correction to Gibbs Free Energy 0.288834 Eh
Sum of electronic and zero-point Energies -2149.873464 Eh
Sum of electronic and thermal Energies -2149.846200 Eh
Sum of electronic and thermal Enthalpies -2149.845256 Eh
Sum of electronic and thermal Free Energies -2149.934124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0992 2.0159 -5.7388 6.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8422 -204.7959 -178.6167 -6.2822 -4.5533 -9.5400

JOB |

Energies

Energy Value Units
SCF Done: -2150.22295832 Eh

Energy Value Units
HF -2150.2229583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0992 2.0159 -5.7388 6.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8422 -204.7959 -178.6167 -6.2822 -4.5533 -9.5400

JOB |

Energies

Energy Value Units
SCF Done: -2150.22295832 Eh

Energy Value Units
HF -2150.2229583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0992 2.0159 -5.7388 6.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8422 -204.7959 -178.6167 -6.2822 -4.5533 -9.5400

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.31769961 Eh

Energy Value Units
HF -2150.3176996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0461 1.7640 -5.7844 6.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3606 -203.8890 -178.0219 -7.4241 -4.8797 -9.8313

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