GENERAL INFO

Title: Allethrin_RS_CONF173_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452316
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: -965.638042671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6118 -6.2581 1.7805 6.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8665 -137.9116 -133.8875 -17.9121 -7.5253 3.4109

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Energies

Energy Value Units
SCF Done: -965.638042671 Eh
Zero-point correction 0.406364 Eh
Thermal correction to Energy 0.430870 Eh
Thermal correction to Enthalpy 0.431814 Eh
Thermal correction to Gibbs Free Energy 0.350454 Eh
Sum of electronic and zero-point Energies -965.231679 Eh
Sum of electronic and thermal Energies -965.207173 Eh
Sum of electronic and thermal Enthalpies -965.206229 Eh
Sum of electronic and thermal Free Energies -965.287589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6118 -6.2581 1.7805 6.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8665 -137.9116 -133.8875 -17.9121 -7.5253 3.4109

JOB |

Energies

Energy Value Units
SCF Done: -965.638042671 Eh

Energy Value Units
HF -965.6380427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6118 -6.2581 1.7805 6.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8665 -137.9116 -133.8875 -17.9121 -7.5253 3.4109

JOB |

Energies

Energy Value Units
SCF Done: -965.638042671 Eh

Energy Value Units
HF -965.6380427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6118 -6.2581 1.7805 6.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8665 -137.9116 -133.8875 -17.9121 -7.5253 3.4109

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.700674663 Eh

Energy Value Units
HF -965.7006747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5543 -6.2780 1.8174 6.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6484 -137.7616 -133.7823 -17.8788 -7.6186 3.4268

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