GENERAL INFO

Title: oxolinic-acid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452241
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C13H10NO5
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: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -932.729075429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7527 14.8872 -1.4430 28.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7576 -125.2209 -115.6596 -35.9056 -1.9036 4.5381

JOB |

Energies

Energy Value Units
SCF Done: -932.729075429 Eh
Zero-point correction 0.213403 Eh
Thermal correction to Energy 0.228976 Eh
Thermal correction to Enthalpy 0.229920 Eh
Thermal correction to Gibbs Free Energy 0.169769 Eh
Sum of electronic and zero-point Energies -932.515672 Eh
Sum of electronic and thermal Energies -932.500099 Eh
Sum of electronic and thermal Enthalpies -932.499155 Eh
Sum of electronic and thermal Free Energies -932.559306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7527 14.8872 -1.4430 28.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7576 -125.2209 -115.6596 -35.9056 -1.9036 4.5381

JOB |

Energies

Energy Value Units
SCF Done: -932.729075429 Eh

Energy Value Units
HF -932.7290754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7527 14.8872 -1.4430 28.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7576 -125.2209 -115.6596 -35.9056 -1.9036 4.5381

JOB |

Energies

Energy Value Units
SCF Done: -932.729075429 Eh

Energy Value Units
HF -932.7290754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7527 14.8872 -1.4430 28.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7576 -125.2209 -115.6596 -35.9056 -1.9036 4.5381

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -932.793197141 Eh

Energy Value Units
HF -932.7931971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7745 14.7616 -1.4001 28.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8196 -124.7843 -115.1987 -35.6534 -1.7169 4.4487

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