GENERAL INFO

Title: pelargonic-acid_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379738
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: -504.456860389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 0.8075 0.8417 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8657 -72.3299 -71.9579 7.0324 4.0979 -1.5724

JOB |

Energies

Energy Value Units
SCF Done: -504.456860389 Eh
Zero-point correction 0.260913 Eh
Thermal correction to Energy 0.274556 Eh
Thermal correction to Enthalpy 0.275500 Eh
Thermal correction to Gibbs Free Energy 0.218085 Eh
Sum of electronic and zero-point Energies -504.195948 Eh
Sum of electronic and thermal Energies -504.182304 Eh
Sum of electronic and thermal Enthalpies -504.181360 Eh
Sum of electronic and thermal Free Energies -504.238776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 0.8075 0.8417 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8657 -72.3299 -71.9580 7.0324 4.0979 -1.5724

JOB |

Energies

Energy Value Units
SCF Done: -504.456860389 Eh

Energy Value Units
HF -504.4568604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 0.8075 0.8417 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8657 -72.3299 -71.9579 7.0324 4.0979 -1.5724

JOB |

Energies

Energy Value Units
SCF Done: -504.456860389 Eh

Energy Value Units
HF -504.4568604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 0.8075 0.8417 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8657 -72.3299 -71.9579 7.0324 4.0979 -1.5724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -504.488344791 Eh

Energy Value Units
HF -504.4883448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1934 0.8201 0.8652 1.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1947 -72.0023 -71.7507 7.0271 4.1560 -1.4407

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