GENERAL INFO

Title: Deltamethrin_trans_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452601
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br2NO3
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

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Energies

Energy Value Units
SCF Done: -6278.80280422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1095 -2.4793 0.3643 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8010 -220.4568 -166.7587 23.7531 22.1845 -2.7847

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Energies

Energy Value Units
SCF Done: -6278.80280422 Eh
Zero-point correction 0.356561 Eh
Thermal correction to Energy 0.382762 Eh
Thermal correction to Enthalpy 0.383706 Eh
Thermal correction to Gibbs Free Energy 0.296273 Eh
Sum of electronic and zero-point Energies -6278.446243 Eh
Sum of electronic and thermal Energies -6278.420043 Eh
Sum of electronic and thermal Enthalpies -6278.419099 Eh
Sum of electronic and thermal Free Energies -6278.506531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1095 -2.4793 0.3643 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8009 -220.4568 -166.7587 23.7531 22.1845 -2.7846

JOB |

Energies

Energy Value Units
SCF Done: -6278.80280422 Eh

Energy Value Units
HF -6278.8028042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1095 -2.4793 0.3643 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8010 -220.4568 -166.7587 23.7531 22.1845 -2.7847

JOB |

Energies

Energy Value Units
SCF Done: -6278.80280422 Eh

Energy Value Units
HF -6278.8028042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1095 -2.4793 0.3643 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8010 -220.4568 -166.7587 23.7531 22.1845 -2.7847

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6278.88785942 Eh

Energy Value Units
HF -6278.8878594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0724 -2.6418 0.3205 4.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7814 -219.7106 -166.9531 24.2265 21.8395 -2.8702

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