GENERAL INFO

Title: Cyhalothrin_gamma_CONF166_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452469
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

JOB |

Energies

Energy Value Units
SCF Done: -1928.47643273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 -1.0060 1.1098 2.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1168 -212.0244 -173.4833 18.1971 16.0987 -2.1270

JOB |

Energies

Energy Value Units
SCF Done: -1928.47643273 Eh
Zero-point correction 0.372505 Eh
Thermal correction to Energy 0.401444 Eh
Thermal correction to Enthalpy 0.402388 Eh
Thermal correction to Gibbs Free Energy 0.307821 Eh
Sum of electronic and zero-point Energies -1928.103928 Eh
Sum of electronic and thermal Energies -1928.074989 Eh
Sum of electronic and thermal Enthalpies -1928.074045 Eh
Sum of electronic and thermal Free Energies -1928.168612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 -1.0060 1.1098 2.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1168 -212.0244 -173.4833 18.1971 16.0987 -2.1270

JOB |

Energies

Energy Value Units
SCF Done: -1928.47643273 Eh

Energy Value Units
HF -1928.4764327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 -1.0060 1.1098 2.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1168 -212.0244 -173.4833 18.1971 16.0987 -2.1270

JOB |

Energies

Energy Value Units
SCF Done: -1928.47643273 Eh

Energy Value Units
HF -1928.4764327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 -1.0060 1.1098 2.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1168 -212.0244 -173.4833 18.1971 16.0987 -2.1270

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.58250779 Eh

Energy Value Units
HF -1928.5825078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1921 -1.2183 1.0284 2.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4946 -210.8695 -173.2804 18.1920 15.5843 -2.0653

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