GENERAL INFO

Title: pelargonic-acid_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379734
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: -504.456779927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2168 -1.4829 0.4331 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4606 -76.4708 -70.5367 3.1127 -0.8970 1.7975

JOB |

Energies

Energy Value Units
SCF Done: -504.456779927 Eh
Zero-point correction 0.260904 Eh
Thermal correction to Energy 0.274557 Eh
Thermal correction to Enthalpy 0.275501 Eh
Thermal correction to Gibbs Free Energy 0.218135 Eh
Sum of electronic and zero-point Energies -504.195876 Eh
Sum of electronic and thermal Energies -504.182223 Eh
Sum of electronic and thermal Enthalpies -504.181279 Eh
Sum of electronic and thermal Free Energies -504.238645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2168 -1.4829 0.4331 1.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4606 -76.4708 -70.5368 3.1127 -0.8970 1.7975

JOB |

Energies

Energy Value Units
SCF Done: -504.456779927 Eh

Energy Value Units
HF -504.4567799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2168 -1.4829 0.4331 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4606 -76.4708 -70.5367 3.1127 -0.8970 1.7975

JOB |

Energies

Energy Value Units
SCF Done: -504.456779927 Eh

Energy Value Units
HF -504.4567799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2168 -1.4829 0.4331 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4606 -76.4708 -70.5367 3.1127 -0.8970 1.7975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -504.488282716 Eh

Energy Value Units
HF -504.4882827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2407 -1.5279 0.4463 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6147 -76.1739 -70.3797 3.4279 -0.9783 1.7263

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