GENERAL INFO

Title: Cyhalothrin_gamma_CONF76_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452471
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: -1928.47498527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4282 -3.7341 3.3123 5.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7719 -206.2037 -180.5584 3.3790 7.7814 1.8896

JOB |

Energies

Energy Value Units
SCF Done: -1928.47498527 Eh
Zero-point correction 0.372767 Eh
Thermal correction to Energy 0.401535 Eh
Thermal correction to Enthalpy 0.402480 Eh
Thermal correction to Gibbs Free Energy 0.307059 Eh
Sum of electronic and zero-point Energies -1928.102218 Eh
Sum of electronic and thermal Energies -1928.073450 Eh
Sum of electronic and thermal Enthalpies -1928.072506 Eh
Sum of electronic and thermal Free Energies -1928.167926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4282 -3.7341 3.3123 5.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7719 -206.2037 -180.5584 3.3791 7.7814 1.8896

JOB |

Energies

Energy Value Units
SCF Done: -1928.47498527 Eh

Energy Value Units
HF -1928.4749853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4282 -3.7341 3.3123 5.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7719 -206.2037 -180.5584 3.3791 7.7814 1.8896

JOB |

Energies

Energy Value Units
SCF Done: -1928.47498527 Eh

Energy Value Units
HF -1928.4749853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4282 -3.7341 3.3123 5.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7719 -206.2037 -180.5584 3.3791 7.7814 1.8896

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.58175136 Eh

Energy Value Units
HF -1928.5817514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3373 -3.7931 3.2331 5.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1638 -205.7523 -180.0560 3.9645 7.1631 2.0810

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