GENERAL INFO

Title: pelargonic-acid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379730
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: -504.472951874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 -2.3476 -0.0009 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4042 -78.4346 -69.2777 7.4713 0.0025 0.0002

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Energies

Energy Value Units
SCF Done: -504.472951874 Eh
Zero-point correction 0.259871 Eh
Thermal correction to Energy 0.273608 Eh
Thermal correction to Enthalpy 0.274553 Eh
Thermal correction to Gibbs Free Energy 0.217266 Eh
Sum of electronic and zero-point Energies -504.213081 Eh
Sum of electronic and thermal Energies -504.199344 Eh
Sum of electronic and thermal Enthalpies -504.198399 Eh
Sum of electronic and thermal Free Energies -504.255686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 -2.3476 -0.0009 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4042 -78.4346 -69.2777 7.4714 0.0025 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -504.472951874 Eh

Energy Value Units
HF -504.4729519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 -2.3476 -0.0009 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4042 -78.4346 -69.2777 7.4713 0.0025 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -504.472951874 Eh

Energy Value Units
HF -504.4729519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 -2.3476 -0.0009 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4042 -78.4346 -69.2777 7.4713 0.0025 0.0002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -504.503785832 Eh

Energy Value Units
HF -504.5037858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3013 -2.4030 -0.0009 2.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7687 -78.0708 -69.1108 7.7278 0.0026 0.0002

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