GENERAL INFO

Title: Kinoprene_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351557
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28O2
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: -853.455597318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5717 0.3171 -0.8947 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4356 -125.0106 -126.3155 -5.2446 8.4366 3.4068

JOB |

Energies

Energy Value Units
SCF Done: -853.455597318 Eh
Zero-point correction 0.419758 Eh
Thermal correction to Energy 0.443584 Eh
Thermal correction to Enthalpy 0.444528 Eh
Thermal correction to Gibbs Free Energy 0.364826 Eh
Sum of electronic and zero-point Energies -853.035839 Eh
Sum of electronic and thermal Energies -853.012014 Eh
Sum of electronic and thermal Enthalpies -853.011069 Eh
Sum of electronic and thermal Free Energies -853.090772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5717 0.3172 -0.8947 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4356 -125.0106 -126.3155 -5.2446 8.4366 3.4068

JOB |

Energies

Energy Value Units
SCF Done: -853.455597318 Eh

Energy Value Units
HF -853.4555973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5717 0.3172 -0.8947 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4356 -125.0106 -126.3155 -5.2446 8.4366 3.4068

JOB |

Energies

Energy Value Units
SCF Done: -853.455597318 Eh

Energy Value Units
HF -853.4555973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5717 0.3172 -0.8947 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4356 -125.0106 -126.3155 -5.2446 8.4366 3.4068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -853.510525500 Eh

Energy Value Units
HF -853.5105255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5974 0.2755 -0.9381 3.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7695 -124.7932 -125.9590 -5.1106 8.5795 3.5781

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