GENERAL INFO

Title: pelargonic_acid_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299485
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: -504.465345726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 1.9842 1.2029 2.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6801 -74.8936 -71.5282 -10.0390 -4.6066 -2.4892

JOB |

Energies

Energy Value Units
SCF Done: -504.465345726 Eh
Zero-point correction 0.259554 Eh
Thermal correction to Energy 0.273224 Eh
Thermal correction to Enthalpy 0.274168 Eh
Thermal correction to Gibbs Free Energy 0.216861 Eh
Sum of electronic and zero-point Energies -504.205791 Eh
Sum of electronic and thermal Energies -504.192122 Eh
Sum of electronic and thermal Enthalpies -504.191178 Eh
Sum of electronic and thermal Free Energies -504.248485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 1.9842 1.2029 2.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6801 -74.8937 -71.5282 -10.0390 -4.6066 -2.4892

JOB |

Energies

Energy Value Units
SCF Done: -504.465345726 Eh

Energy Value Units
HF -504.4653457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 1.9842 1.2029 2.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6801 -74.8936 -71.5282 -10.0390 -4.6066 -2.4892

JOB |

Energies

Energy Value Units
SCF Done: -504.465345726 Eh

Energy Value Units
HF -504.4653457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 1.9842 1.2029 2.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6801 -74.8936 -71.5282 -10.0390 -4.6066 -2.4892

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -504.495942766 Eh

Energy Value Units
HF -504.4959428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9847 2.0113 1.2314 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0716 -74.5781 -71.3184 -10.2278 -4.6921 -2.3845

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