GENERAL INFO

Title: Tralomethrin_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453016
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -11427.1167353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1392 2.5268 -4.4429 6.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3458 -225.2726 -207.9923 22.1309 14.7101 -14.3610

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Energies

Energy Value Units
SCF Done: -11427.1167353 Eh
Zero-point correction 0.359433 Eh
Thermal correction to Energy 0.389725 Eh
Thermal correction to Enthalpy 0.390669 Eh
Thermal correction to Gibbs Free Energy 0.293906 Eh
Sum of electronic and zero-point Energies -11426.757302 Eh
Sum of electronic and thermal Energies -11426.727010 Eh
Sum of electronic and thermal Enthalpies -11426.726066 Eh
Sum of electronic and thermal Free Energies -11426.822829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1392 2.5268 -4.4429 6.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3458 -225.2726 -207.9923 22.1309 14.7101 -14.3610

JOB |

Energies

Energy Value Units
SCF Done: -11427.1167353 Eh

Energy Value Units
HF -11427.1167353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1392 2.5268 -4.4429 6.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3458 -225.2726 -207.9923 22.1309 14.7101 -14.3610

JOB |

Energies

Energy Value Units
SCF Done: -11427.1167353 Eh

Energy Value Units
HF -11427.1167353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1392 2.5268 -4.4429 6.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3458 -225.2726 -207.9923 22.1309 14.7101 -14.3610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -11427.2066705 Eh

Energy Value Units
HF -11427.2066705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1344 2.4297 -4.5508 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.0379 -224.4911 -208.2320 22.4912 14.9325 -14.2668

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