GENERAL INFO

Title: Bioallethrin_CONF201_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452368
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: -965.648917565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9481 5.2317 0.4925 6.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5709 -138.6387 -130.8873 -17.4991 6.5870 -5.3906

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Energies

Energy Value Units
SCF Done: -965.648917565 Eh
Zero-point correction 0.406572 Eh
Thermal correction to Energy 0.430521 Eh
Thermal correction to Enthalpy 0.431465 Eh
Thermal correction to Gibbs Free Energy 0.350595 Eh
Sum of electronic and zero-point Energies -965.242345 Eh
Sum of electronic and thermal Energies -965.218397 Eh
Sum of electronic and thermal Enthalpies -965.217452 Eh
Sum of electronic and thermal Free Energies -965.298322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9481 5.2317 0.4925 6.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5709 -138.6387 -130.8873 -17.4991 6.5870 -5.3906

JOB |

Energies

Energy Value Units
SCF Done: -965.648917565 Eh

Energy Value Units
HF -965.6489176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9481 5.2317 0.4925 6.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5709 -138.6387 -130.8873 -17.4991 6.5870 -5.3906

JOB |

Energies

Energy Value Units
SCF Done: -965.648917565 Eh

Energy Value Units
HF -965.6489176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9481 5.2317 0.4925 6.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5709 -138.6387 -130.8873 -17.4991 6.5870 -5.3906

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.712010564 Eh

Energy Value Units
HF -965.7120106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8746 5.2446 0.5047 6.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2528 -138.5679 -130.7933 -17.4931 6.5785 -5.4325

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