GENERAL INFO

Title: pelargonic-acid_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379729
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

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Energies

Energy Value Units
SCF Done: -504.471974212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 -2.2223 0.6598 2.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7832 -77.5898 -70.3220 -5.1782 1.5560 2.0545

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Energies

Energy Value Units
SCF Done: -504.471974212 Eh
Zero-point correction 0.259916 Eh
Thermal correction to Energy 0.273543 Eh
Thermal correction to Enthalpy 0.274487 Eh
Thermal correction to Gibbs Free Energy 0.217602 Eh
Sum of electronic and zero-point Energies -504.212058 Eh
Sum of electronic and thermal Energies -504.198431 Eh
Sum of electronic and thermal Enthalpies -504.197487 Eh
Sum of electronic and thermal Free Energies -504.254372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 -2.2223 0.6598 2.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7832 -77.5898 -70.3220 -5.1782 1.5560 2.0545

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Energies

Energy Value Units
SCF Done: -504.471974212 Eh

Energy Value Units
HF -504.4719742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 -2.2223 0.6598 2.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7832 -77.5898 -70.3220 -5.1782 1.5560 2.0545

JOB |

Energies

Energy Value Units
SCF Done: -504.471974212 Eh

Energy Value Units
HF -504.4719742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 -2.2223 0.6598 2.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7832 -77.5898 -70.3220 -5.1782 1.5560 2.0545

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -504.502764933 Eh

Energy Value Units
HF -504.5027649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0253 -2.2751 0.6758 2.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0596 -77.3212 -70.1365 -5.4808 1.6190 1.9987

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