GENERAL INFO

Title: Tralomethrin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453009
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: -11427.1296410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 1.6490 -2.2639 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3457 -217.1129 -241.5154 3.9190 6.2839 -5.9981

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Energies

Energy Value Units
SCF Done: -11427.1296410 Eh
Zero-point correction 0.359579 Eh
Thermal correction to Energy 0.389888 Eh
Thermal correction to Enthalpy 0.390832 Eh
Thermal correction to Gibbs Free Energy 0.294279 Eh
Sum of electronic and zero-point Energies -11426.770062 Eh
Sum of electronic and thermal Energies -11426.739753 Eh
Sum of electronic and thermal Enthalpies -11426.738809 Eh
Sum of electronic and thermal Free Energies -11426.835362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 1.6490 -2.2639 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3457 -217.1129 -241.5154 3.9190 6.2839 -5.9981

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Energies

Energy Value Units
SCF Done: -11427.1296410 Eh

Energy Value Units
HF -11427.129641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 1.6490 -2.2639 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3457 -217.1129 -241.5154 3.9190 6.2839 -5.9981

JOB |

Energies

Energy Value Units
SCF Done: -11427.1296410 Eh

Energy Value Units
HF -11427.129641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 1.6490 -2.2639 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3457 -217.1129 -241.5154 3.9190 6.2839 -5.9981

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -11427.2198995 Eh

Energy Value Units
HF -11427.2198995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1884 1.5140 -2.3304 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3401 -217.0259 -241.1754 4.4797 6.4974 -5.8655

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