GENERAL INFO

Title: oxolinic-acid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380903
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

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: -933.202843957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5435 8.7338 -1.1295 10.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1306 -108.9213 -109.2682 -5.5719 -3.4926 0.6019

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Energies

Energy Value Units
SCF Done: -933.202843957 Eh
Zero-point correction 0.226557 Eh
Thermal correction to Energy 0.242292 Eh
Thermal correction to Enthalpy 0.243236 Eh
Thermal correction to Gibbs Free Energy 0.182673 Eh
Sum of electronic and zero-point Energies -932.976287 Eh
Sum of electronic and thermal Energies -932.960552 Eh
Sum of electronic and thermal Enthalpies -932.959608 Eh
Sum of electronic and thermal Free Energies -933.020171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5435 8.7338 -1.1295 10.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1306 -108.9214 -109.2682 -5.5719 -3.4926 0.6019

JOB |

Energies

Energy Value Units
SCF Done: -933.202843957 Eh

Energy Value Units
HF -933.202844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5435 8.7338 -1.1295 10.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1306 -108.9213 -109.2682 -5.5719 -3.4926 0.6019

JOB |

Energies

Energy Value Units
SCF Done: -933.202843957 Eh

Energy Value Units
HF -933.202844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5435 8.7338 -1.1295 10.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1306 -108.9213 -109.2682 -5.5719 -3.4926 0.6019

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -933.268921772 Eh

Energy Value Units
HF -933.2689218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7272 8.6108 -1.0825 10.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9955 -108.2902 -108.8069 -5.4758 -3.3730 0.5376

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