GENERAL INFO

Title: oxolinic-acid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380901
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -933.205714494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9240 9.6986 -1.3444 11.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1333 -109.4822 -109.2528 -6.3223 -4.0181 0.8733

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Energies

Energy Value Units
SCF Done: -933.205714494 Eh
Zero-point correction 0.226068 Eh
Thermal correction to Energy 0.241856 Eh
Thermal correction to Enthalpy 0.242800 Eh
Thermal correction to Gibbs Free Energy 0.181941 Eh
Sum of electronic and zero-point Energies -932.979647 Eh
Sum of electronic and thermal Energies -932.963859 Eh
Sum of electronic and thermal Enthalpies -932.962914 Eh
Sum of electronic and thermal Free Energies -933.023774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9240 9.6986 -1.3444 11.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1333 -109.4822 -109.2528 -6.3223 -4.0181 0.8734

JOB |

Energies

Energy Value Units
SCF Done: -933.205714494 Eh

Energy Value Units
HF -933.2057145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9240 9.6986 -1.3444 11.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1334 -109.4822 -109.2528 -6.3223 -4.0181 0.8733

JOB |

Energies

Energy Value Units
SCF Done: -933.205714494 Eh

Energy Value Units
HF -933.2057145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9240 9.6986 -1.3444 11.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1334 -109.4822 -109.2528 -6.3223 -4.0181 0.8733

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.271105599 Eh

Energy Value Units
HF -933.2711056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1242 9.5781 -1.2942 12.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9422 -108.8460 -108.7908 -6.2063 -3.8995 0.7949

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