GENERAL INFO

Title: pelargonic-acid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379727
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -504.466129736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 1.2462 -2.0090 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0959 -67.5132 -75.9587 -0.5252 4.1883 1.8591

JOB |

Energies

Energy Value Units
SCF Done: -504.466129736 Eh
Zero-point correction 0.259767 Eh
Thermal correction to Energy 0.273324 Eh
Thermal correction to Enthalpy 0.274268 Eh
Thermal correction to Gibbs Free Energy 0.217342 Eh
Sum of electronic and zero-point Energies -504.206363 Eh
Sum of electronic and thermal Energies -504.192806 Eh
Sum of electronic and thermal Enthalpies -504.191861 Eh
Sum of electronic and thermal Free Energies -504.248787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 1.2462 -2.0090 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0959 -67.5132 -75.9587 -0.5252 4.1883 1.8591

JOB |

Energies

Energy Value Units
SCF Done: -504.466129736 Eh

Energy Value Units
HF -504.4661297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 1.2462 -2.0090 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0959 -67.5132 -75.9587 -0.5252 4.1883 1.8591

JOB |

Energies

Energy Value Units
SCF Done: -504.466129736 Eh

Energy Value Units
HF -504.4661297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 1.2462 -2.0090 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0959 -67.5132 -75.9587 -0.5252 4.1883 1.8591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -504.496733461 Eh

Energy Value Units
HF -504.4967335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7377 1.2762 -2.0636 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1199 -67.4520 -75.6280 -0.6981 4.4452 1.8435

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