GENERAL INFO

Title: Tralomethrin_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453013
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br4NO3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -11427.1289411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 2.1615 -1.5427 3.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7450 -233.0039 -228.1530 7.5311 -25.8289 26.6801

JOB |

Energies

Energy Value Units
SCF Done: -11427.1289411 Eh
Zero-point correction 0.359571 Eh
Thermal correction to Energy 0.390046 Eh
Thermal correction to Enthalpy 0.390991 Eh
Thermal correction to Gibbs Free Energy 0.292168 Eh
Sum of electronic and zero-point Energies -11426.769370 Eh
Sum of electronic and thermal Energies -11426.738895 Eh
Sum of electronic and thermal Enthalpies -11426.737950 Eh
Sum of electronic and thermal Free Energies -11426.836773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 2.1615 -1.5427 3.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7450 -233.0039 -228.1530 7.5311 -25.8289 26.6801

JOB |

Energies

Energy Value Units
SCF Done: -11427.1289411 Eh

Energy Value Units
HF -11427.1289411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 2.1615 -1.5427 3.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7450 -233.0039 -228.1530 7.5311 -25.8289 26.6801

JOB |

Energies

Energy Value Units
SCF Done: -11427.1289411 Eh

Energy Value Units
HF -11427.1289411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 2.1615 -1.5427 3.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7450 -233.0039 -228.1530 7.5311 -25.8289 26.6801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -11427.2192653 Eh

Energy Value Units
HF -11427.2192653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4958 2.2645 -1.6977 3.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9475 -232.9207 -227.7246 8.2083 -25.9946 26.2430

Report data Creative Commons License
This HTML file Creative Commons License