GENERAL INFO

Title: Lambdacyhalothrin_CONF116_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452771
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: -1928.47498530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4304 -3.7351 3.3109 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7714 -206.2003 -180.5587 -3.3687 -7.7886 1.8819

JOB |

Energies

Energy Value Units
SCF Done: -1928.47498530 Eh
Zero-point correction 0.372767 Eh
Thermal correction to Energy 0.401535 Eh
Thermal correction to Enthalpy 0.402479 Eh
Thermal correction to Gibbs Free Energy 0.307071 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 -1928.167915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4304 -3.7351 3.3109 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7714 -206.2003 -180.5587 -3.3687 -7.7886 1.8819

JOB |

Energies

Energy Value Units
SCF Done: -1928.47498530 Eh

Energy Value Units
HF -1928.4749853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4304 -3.7351 3.3109 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7714 -206.2003 -180.5587 -3.3687 -7.7886 1.8819

JOB |

Energies

Energy Value Units
SCF Done: -1928.47498530 Eh

Energy Value Units
HF -1928.4749853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4304 -3.7351 3.3109 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7714 -206.2003 -180.5587 -3.3687 -7.7886 1.8819

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.58175145 Eh

Energy Value Units
HF -1928.5817514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3396 -3.7941 3.2318 5.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1627 -205.7497 -180.0563 -3.9541 -7.1700 2.0733

Report data Creative Commons License
This HTML file Creative Commons License