GENERAL INFO

Title: oxolinic-acid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380900
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: -933.203360420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1664 10.6212 0.1632 12.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3306 -109.6848 -108.9027 5.2417 -4.3514 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -933.203360420 Eh
Zero-point correction 0.226211 Eh
Thermal correction to Energy 0.241972 Eh
Thermal correction to Enthalpy 0.242916 Eh
Thermal correction to Gibbs Free Energy 0.182185 Eh
Sum of electronic and zero-point Energies -932.977150 Eh
Sum of electronic and thermal Energies -932.961389 Eh
Sum of electronic and thermal Enthalpies -932.960445 Eh
Sum of electronic and thermal Free Energies -933.021176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1664 10.6212 0.1632 12.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3306 -109.6848 -108.9027 5.2417 -4.3514 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -933.203360420 Eh

Energy Value Units
HF -933.2033604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1664 10.6211 0.1632 12.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3306 -109.6848 -108.9027 5.2417 -4.3514 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -933.203360420 Eh

Energy Value Units
HF -933.2033604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1664 10.6211 0.1632 12.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3306 -109.6848 -108.9027 5.2417 -4.3514 0.1644

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.268797664 Eh

Energy Value Units
HF -933.2687977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3704 10.5087 0.1262 12.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0951 -109.0257 -108.4428 5.2165 -4.1806 0.1929

Report data Creative Commons License
This HTML file Creative Commons License