GENERAL INFO

Title: Allethrin_RR_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452298
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H26O3
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: -965.646548272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9709 4.2640 0.7994 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8878 -135.6995 -137.1000 -21.0571 7.8656 2.1631

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Energies

Energy Value Units
SCF Done: -965.646548272 Eh
Zero-point correction 0.405914 Eh
Thermal correction to Energy 0.430904 Eh
Thermal correction to Enthalpy 0.431849 Eh
Thermal correction to Gibbs Free Energy 0.348325 Eh
Sum of electronic and zero-point Energies -965.240634 Eh
Sum of electronic and thermal Energies -965.215644 Eh
Sum of electronic and thermal Enthalpies -965.214700 Eh
Sum of electronic and thermal Free Energies -965.298223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9709 4.2640 0.7994 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8878 -135.6995 -137.1000 -21.0570 7.8656 2.1631

JOB |

Energies

Energy Value Units
SCF Done: -965.646548272 Eh

Energy Value Units
HF -965.6465483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9709 4.2640 0.7994 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8878 -135.6995 -137.1000 -21.0571 7.8656 2.1631

JOB |

Energies

Energy Value Units
SCF Done: -965.646548272 Eh

Energy Value Units
HF -965.6465483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9709 4.2640 0.7994 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8878 -135.6995 -137.1000 -21.0571 7.8655 2.1631

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.709668370 Eh

Energy Value Units
HF -965.7096684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9250 4.2440 0.8402 5.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9403 -135.6129 -136.8828 -20.8710 7.7754 2.1723

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