GENERAL INFO

Title: Tralomethrin_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453017
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: -11427.1167354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1391 2.5262 -4.4430 6.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3448 -225.2780 -207.9862 22.1352 14.7068 -14.3574

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Energies

Energy Value Units
SCF Done: -11427.1167354 Eh
Zero-point correction 0.359434 Eh
Thermal correction to Energy 0.389726 Eh
Thermal correction to Enthalpy 0.390670 Eh
Thermal correction to Gibbs Free Energy 0.293909 Eh
Sum of electronic and zero-point Energies -11426.757301 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 -11426.822826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1391 2.5262 -4.4430 6.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3448 -225.2780 -207.9862 22.1352 14.7068 -14.3574

JOB |

Energies

Energy Value Units
SCF Done: -11427.1167354 Eh

Energy Value Units
HF -11427.1167354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1391 2.5262 -4.4430 6.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3448 -225.2780 -207.9862 22.1352 14.7068 -14.3574

JOB |

Energies

Energy Value Units
SCF Done: -11427.1167354 Eh

Energy Value Units
HF -11427.1167354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1391 2.5262 -4.4430 6.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3448 -225.2780 -207.9862 22.1352 14.7068 -14.3574

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -11427.2066703 Eh

Energy Value Units
HF -11427.2066703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1342 2.4291 -4.5508 6.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.0372 -224.4964 -208.2259 22.4955 14.9291 -14.2635

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