GENERAL INFO

Title: Tralomethrin_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453010
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: -11427.1285754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0650 2.8171 1.8242 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9313 -247.0409 -223.9924 24.0646 -8.7013 -1.7265

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Energies

Energy Value Units
SCF Done: -11427.1285754 Eh
Zero-point correction 0.359581 Eh
Thermal correction to Energy 0.389941 Eh
Thermal correction to Enthalpy 0.390885 Eh
Thermal correction to Gibbs Free Energy 0.293548 Eh
Sum of electronic and zero-point Energies -11426.768995 Eh
Sum of electronic and thermal Energies -11426.738635 Eh
Sum of electronic and thermal Enthalpies -11426.737690 Eh
Sum of electronic and thermal Free Energies -11426.835028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0650 2.8171 1.8242 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9313 -247.0409 -223.9924 24.0646 -8.7013 -1.7265

JOB |

Energies

Energy Value Units
SCF Done: -11427.1285754 Eh

Energy Value Units
HF -11427.1285754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0650 2.8171 1.8242 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9313 -247.0409 -223.9924 24.0646 -8.7013 -1.7265

JOB |

Energies

Energy Value Units
SCF Done: -11427.1285754 Eh

Energy Value Units
HF -11427.1285754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0650 2.8171 1.8242 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9313 -247.0409 -223.9924 24.0646 -8.7013 -1.7265

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -11427.2187317 Eh

Energy Value Units
HF -11427.2187317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1140 2.9741 1.6718 3.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2465 -246.6036 -223.6175 24.6690 -8.7767 -2.1030

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