GENERAL INFO

Title: pelargonic-acid_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379736
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

JOB |

Energies

Energy Value Units
SCF Done: -504.456888672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 1.3628 0.6422 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6043 -74.3693 -71.3615 -0.7120 -0.6749 -1.9893

JOB |

Energies

Energy Value Units
SCF Done: -504.456888672 Eh
Zero-point correction 0.260917 Eh
Thermal correction to Energy 0.274555 Eh
Thermal correction to Enthalpy 0.275499 Eh
Thermal correction to Gibbs Free Energy 0.218133 Eh
Sum of electronic and zero-point Energies -504.195972 Eh
Sum of electronic and thermal Energies -504.182333 Eh
Sum of electronic and thermal Enthalpies -504.181389 Eh
Sum of electronic and thermal Free Energies -504.238756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 1.3628 0.6422 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6043 -74.3693 -71.3615 -0.7120 -0.6749 -1.9893

JOB |

Energies

Energy Value Units
SCF Done: -504.456888672 Eh

Energy Value Units
HF -504.4568887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 1.3628 0.6422 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6043 -74.3693 -71.3615 -0.7120 -0.6749 -1.9893

JOB |

Energies

Energy Value Units
SCF Done: -504.456888672 Eh

Energy Value Units
HF -504.4568887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 1.3628 0.6422 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6043 -74.3693 -71.3615 -0.7120 -0.6749 -1.9893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -504.488395997 Eh

Energy Value Units
HF -504.488396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1473 1.4102 0.6600 1.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5851 -74.2046 -71.1764 -1.0455 -0.8168 -1.9266

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