GENERAL INFO

Title: pelargonic-acid_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379731
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18O2
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: -504.472065608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5797 2.0028 0.9879 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1030 -75.1630 -71.3266 -1.7587 -1.5383 -2.4056

JOB |

Energies

Energy Value Units
SCF Done: -504.472065608 Eh
Zero-point correction 0.259988 Eh
Thermal correction to Energy 0.273599 Eh
Thermal correction to Enthalpy 0.274543 Eh
Thermal correction to Gibbs Free Energy 0.217449 Eh
Sum of electronic and zero-point Energies -504.212078 Eh
Sum of electronic and thermal Energies -504.198467 Eh
Sum of electronic and thermal Enthalpies -504.197523 Eh
Sum of electronic and thermal Free Energies -504.254616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5797 2.0028 0.9879 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1030 -75.1630 -71.3266 -1.7587 -1.5383 -2.4056

JOB |

Energies

Energy Value Units
SCF Done: -504.472065608 Eh

Energy Value Units
HF -504.4720656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5797 2.0028 0.9879 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1030 -75.1630 -71.3266 -1.7587 -1.5383 -2.4056

JOB |

Energies

Energy Value Units
SCF Done: -504.472065608 Eh

Energy Value Units
HF -504.4720656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5797 2.0028 0.9879 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1030 -75.1630 -71.3266 -1.7587 -1.5383 -2.4056

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -504.502858581 Eh

Energy Value Units
HF -504.5028586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5731 2.0585 1.0099 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2035 -75.0062 -71.1219 -2.0888 -1.6559 -2.3479

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