GENERAL INFO

Title: pelargonic_acid_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299488
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: -504.465389841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6251 2.1665 1.1181 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8256 -75.1488 -71.4346 -2.0050 -1.7960 -2.6115

JOB |

Energies

Energy Value Units
SCF Done: -504.465389841 Eh
Zero-point correction 0.259706 Eh
Thermal correction to Energy 0.273302 Eh
Thermal correction to Enthalpy 0.274247 Eh
Thermal correction to Gibbs Free Energy 0.217439 Eh
Sum of electronic and zero-point Energies -504.205684 Eh
Sum of electronic and thermal Energies -504.192087 Eh
Sum of electronic and thermal Enthalpies -504.191143 Eh
Sum of electronic and thermal Free Energies -504.247951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6251 2.1665 1.1181 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8257 -75.1488 -71.4346 -2.0050 -1.7960 -2.6115

JOB |

Energies

Energy Value Units
SCF Done: -504.465389841 Eh

Energy Value Units
HF -504.4653898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6251 2.1665 1.1181 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8256 -75.1488 -71.4346 -2.0050 -1.7960 -2.6115

JOB |

Energies

Energy Value Units
SCF Done: -504.465389841 Eh

Energy Value Units
HF -504.4653898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6251 2.1665 1.1181 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8256 -75.1488 -71.4346 -2.0050 -1.7960 -2.6115

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -504.495981047 Eh

Energy Value Units
HF -504.495981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6243 2.2222 1.1436 2.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9096 -74.9960 -71.2213 -2.3183 -1.9135 -2.5555

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