GENERAL INFO

Title: Cyhalothrin_gamma_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452467
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: -1928.47519728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9527 4.0976 -0.7565 5.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3568 -182.1433 -194.0782 0.6454 -14.5109 15.8654

JOB |

Energies

Energy Value Units
SCF Done: -1928.47519728 Eh
Zero-point correction 0.372771 Eh
Thermal correction to Energy 0.401534 Eh
Thermal correction to Enthalpy 0.402478 Eh
Thermal correction to Gibbs Free Energy 0.307344 Eh
Sum of electronic and zero-point Energies -1928.102426 Eh
Sum of electronic and thermal Energies -1928.073663 Eh
Sum of electronic and thermal Enthalpies -1928.072719 Eh
Sum of electronic and thermal Free Energies -1928.167854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9527 4.0976 -0.7565 5.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3568 -182.1433 -194.0782 0.6454 -14.5109 15.8654

JOB |

Energies

Energy Value Units
SCF Done: -1928.47519728 Eh

Energy Value Units
HF -1928.4751973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9527 4.0976 -0.7565 5.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3568 -182.1433 -194.0782 0.6454 -14.5109 15.8654

JOB |

Energies

Energy Value Units
SCF Done: -1928.47519728 Eh

Energy Value Units
HF -1928.4751973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9527 4.0976 -0.7565 5.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3568 -182.1433 -194.0782 0.6454 -14.5109 15.8654

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.58200839 Eh

Energy Value Units
HF -1928.5820084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8291 4.0723 -0.8575 5.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2435 -182.2179 -193.3658 1.2758 -14.3857 15.5756

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