GENERAL INFO

Title: oxolinic_acid_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/234249
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11NO5
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: -933.168598802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7205 8.0333 -1.1407 8.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5173 -115.6519 -109.4653 17.6066 0.1579 1.2331

JOB |

Energies

Energy Value Units
SCF Done: -933.168598802 Eh
Zero-point correction 0.226340 Eh
Thermal correction to Energy 0.242297 Eh
Thermal correction to Enthalpy 0.243241 Eh
Thermal correction to Gibbs Free Energy 0.181155 Eh
Sum of electronic and zero-point Energies -932.942259 Eh
Sum of electronic and thermal Energies -932.926302 Eh
Sum of electronic and thermal Enthalpies -932.925358 Eh
Sum of electronic and thermal Free Energies -932.987444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7205 8.0333 -1.1407 8.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5173 -115.6519 -109.4653 17.6066 0.1579 1.2331

JOB |

Energies

Energy Value Units
SCF Done: -933.168598802 Eh

Energy Value Units
HF -933.1685988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7205 8.0333 -1.1407 8.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5173 -115.6519 -109.4653 17.6066 0.1579 1.2331

JOB |

Energies

Energy Value Units
SCF Done: -933.168598802 Eh

Energy Value Units
HF -933.1685988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7205 8.0333 -1.1407 8.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5173 -115.6519 -109.4653 17.6066 0.1579 1.2331

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.236183416 Eh

Energy Value Units
HF -933.2361834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8626 7.9646 -1.1028 8.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5718 -115.0910 -108.9886 17.6751 0.0313 1.2001

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