GENERAL INFO

Title: Prallethrin_RS_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452881
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H24O3
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: -964.382570599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7342 3.1387 0.9242 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6310 -127.6493 -128.1276 -15.7562 11.2910 -1.7825

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Energies

Energy Value Units
SCF Done: -964.382570599 Eh
Zero-point correction 0.382688 Eh
Thermal correction to Energy 0.407031 Eh
Thermal correction to Enthalpy 0.407975 Eh
Thermal correction to Gibbs Free Energy 0.326293 Eh
Sum of electronic and zero-point Energies -963.999882 Eh
Sum of electronic and thermal Energies -963.975540 Eh
Sum of electronic and thermal Enthalpies -963.974596 Eh
Sum of electronic and thermal Free Energies -964.056277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7342 3.1387 0.9242 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6310 -127.6493 -128.1276 -15.7562 11.2910 -1.7825

JOB |

Energies

Energy Value Units
SCF Done: -964.382570599 Eh

Energy Value Units
HF -964.3825706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7342 3.1387 0.9242 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6310 -127.6493 -128.1276 -15.7562 11.2910 -1.7825

JOB |

Energies

Energy Value Units
SCF Done: -964.382570598 Eh

Energy Value Units
HF -964.3825706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7342 3.1387 0.9242 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6310 -127.6493 -128.1276 -15.7562 11.2910 -1.7825

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.445269506 Eh

Energy Value Units
HF -964.4452695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6769 3.1094 0.9705 6.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1925 -127.6184 -127.9943 -15.6660 11.2741 -1.8201

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