GENERAL INFO

Title: Cyhalothrin_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452464
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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: -1928.49156628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5739 -1.6072 0.6644 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1587 -216.3502 -170.0144 22.4058 30.2131 -11.3898

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Energies

Energy Value Units
SCF Done: -1928.49156628 Eh
Zero-point correction 0.371266 Eh
Thermal correction to Energy 0.400327 Eh
Thermal correction to Enthalpy 0.401271 Eh
Thermal correction to Gibbs Free Energy 0.306437 Eh
Sum of electronic and zero-point Energies -1928.120301 Eh
Sum of electronic and thermal Energies -1928.091239 Eh
Sum of electronic and thermal Enthalpies -1928.090295 Eh
Sum of electronic and thermal Free Energies -1928.185129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5739 -1.6072 0.6644 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1587 -216.3502 -170.0144 22.4058 30.2131 -11.3898

JOB |

Energies

Energy Value Units
SCF Done: -1928.49156628 Eh

Energy Value Units
HF -1928.4915663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5739 -1.6072 0.6644 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1587 -216.3502 -170.0144 22.4057 30.2131 -11.3898

JOB |

Energies

Energy Value Units
SCF Done: -1928.49156628 Eh

Energy Value Units
HF -1928.4915663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5739 -1.6072 0.6644 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1587 -216.3502 -170.0144 22.4057 30.2131 -11.3898

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.59600637 Eh

Energy Value Units
HF -1928.5960064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6538 -1.8235 0.5413 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9571 -215.3930 -169.8688 22.7348 29.6336 -11.2354

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