GENERAL INFO

Title: Bioallethrin_S_CONF209_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452382
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: -965.649271648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8474 5.3523 1.0294 6.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3160 -138.0786 -132.5913 -20.4715 4.5195 -5.7236

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Energies

Energy Value Units
SCF Done: -965.649271648 Eh
Zero-point correction 0.406599 Eh
Thermal correction to Energy 0.431356 Eh
Thermal correction to Enthalpy 0.432300 Eh
Thermal correction to Gibbs Free Energy 0.349026 Eh
Sum of electronic and zero-point Energies -965.242673 Eh
Sum of electronic and thermal Energies -965.217916 Eh
Sum of electronic and thermal Enthalpies -965.216972 Eh
Sum of electronic and thermal Free Energies -965.300246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8474 5.3523 1.0294 6.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3160 -138.0786 -132.5913 -20.4715 4.5195 -5.7236

JOB |

Energies

Energy Value Units
SCF Done: -965.649271648 Eh

Energy Value Units
HF -965.6492716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8474 5.3523 1.0294 6.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3160 -138.0786 -132.5913 -20.4715 4.5195 -5.7236

JOB |

Energies

Energy Value Units
SCF Done: -965.649271648 Eh

Energy Value Units
HF -965.6492716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8474 5.3523 1.0294 6.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3160 -138.0786 -132.5913 -20.4715 4.5195 -5.7236

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.712309429 Eh

Energy Value Units
HF -965.7123094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7780 5.3664 1.0514 6.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1019 -137.9370 -132.4901 -20.4675 4.4964 -5.7875

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