GENERAL INFO

Title: Bioallethrin_S_CONF234_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452385
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -965.649271681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8473 5.3535 1.0297 6.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3224 -138.0815 -132.5882 -20.4692 4.5142 -5.7233

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Energies

Energy Value Units
SCF Done: -965.649271681 Eh
Zero-point correction 0.406597 Eh
Thermal correction to Energy 0.431353 Eh
Thermal correction to Enthalpy 0.432298 Eh
Thermal correction to Gibbs Free Energy 0.349029 Eh
Sum of electronic and zero-point Energies -965.242675 Eh
Sum of electronic and thermal Energies -965.217918 Eh
Sum of electronic and thermal Enthalpies -965.216974 Eh
Sum of electronic and thermal Free Energies -965.300243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8473 5.3535 1.0297 6.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3224 -138.0815 -132.5882 -20.4692 4.5142 -5.7233

JOB |

Energies

Energy Value Units
SCF Done: -965.649271681 Eh

Energy Value Units
HF -965.6492717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8473 5.3535 1.0297 6.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3224 -138.0815 -132.5882 -20.4692 4.5142 -5.7233

JOB |

Energies

Energy Value Units
SCF Done: -965.649271681 Eh

Energy Value Units
HF -965.6492717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8473 5.3535 1.0297 6.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3224 -138.0815 -132.5882 -20.4692 4.5142 -5.7233

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.712309415 Eh

Energy Value Units
HF -965.7123094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7778 5.3676 1.0517 6.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1082 -137.9399 -132.4871 -20.4653 4.4912 -5.7873

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