GENERAL INFO

Title: oxolinic-acid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452242
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -932.747049727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0899 16.2821 -2.1135 30.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1033 -127.5258 -113.4193 -38.4201 -0.6522 -3.3964

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Energies

Energy Value Units
SCF Done: -932.747049727 Eh
Zero-point correction 0.213194 Eh
Thermal correction to Energy 0.228823 Eh
Thermal correction to Enthalpy 0.229767 Eh
Thermal correction to Gibbs Free Energy 0.168760 Eh
Sum of electronic and zero-point Energies -932.533856 Eh
Sum of electronic and thermal Energies -932.518227 Eh
Sum of electronic and thermal Enthalpies -932.517283 Eh
Sum of electronic and thermal Free Energies -932.578290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0899 16.2822 -2.1135 30.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1033 -127.5259 -113.4193 -38.4201 -0.6522 -3.3964

JOB |

Energies

Energy Value Units
SCF Done: -932.747049727 Eh

Energy Value Units
HF -932.7470497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0899 16.2821 -2.1135 30.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1033 -127.5258 -113.4193 -38.4201 -0.6522 -3.3964

JOB |

Energies

Energy Value Units
SCF Done: -932.747049727 Eh

Energy Value Units
HF -932.7470497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0899 16.2821 -2.1135 30.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1033 -127.5258 -113.4193 -38.4201 -0.6522 -3.3964

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -932.810605421 Eh

Energy Value Units
HF -932.8106054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1645 16.1765 -2.0657 30.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1714 -127.0349 -112.9732 -38.2172 -0.5369 -3.3922

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