GENERAL INFO

Title: Tralomethrin_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453012
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

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Energies

Energy Value Units
SCF Done: -11427.1283846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7872 2.0435 -3.7783 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2131 -227.2163 -208.7596 22.7484 11.7974 -12.6860

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Energies

Energy Value Units
SCF Done: -11427.1283846 Eh
Zero-point correction 0.359432 Eh
Thermal correction to Energy 0.389808 Eh
Thermal correction to Enthalpy 0.390752 Eh
Thermal correction to Gibbs Free Energy 0.292951 Eh
Sum of electronic and zero-point Energies -11426.768952 Eh
Sum of electronic and thermal Energies -11426.738577 Eh
Sum of electronic and thermal Enthalpies -11426.737633 Eh
Sum of electronic and thermal Free Energies -11426.835434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7872 2.0435 -3.7783 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2131 -227.2163 -208.7596 22.7484 11.7974 -12.6860

JOB |

Energies

Energy Value Units
SCF Done: -11427.1283846 Eh

Energy Value Units
HF -11427.1283846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7872 2.0435 -3.7783 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2131 -227.2163 -208.7596 22.7484 11.7974 -12.6860

JOB |

Energies

Energy Value Units
SCF Done: -11427.1283846 Eh

Energy Value Units
HF -11427.1283846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7872 2.0435 -3.7783 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2131 -227.2163 -208.7596 22.7484 11.7974 -12.6860

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -11427.2187013 Eh

Energy Value Units
HF -11427.2187013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 1.9391 -3.8675 5.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9579 -226.4723 -208.9910 23.0667 12.0305 -12.5685

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