GENERAL INFO

Title: oxolinic-acid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380902
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: -933.202225559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4526 12.6085 -1.9111 13.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1605 -118.8917 -109.3539 25.3357 -0.6050 1.7623

JOB |

Energies

Energy Value Units
SCF Done: -933.202225559 Eh
Zero-point correction 0.226322 Eh
Thermal correction to Energy 0.242131 Eh
Thermal correction to Enthalpy 0.243075 Eh
Thermal correction to Gibbs Free Energy 0.182170 Eh
Sum of electronic and zero-point Energies -932.975904 Eh
Sum of electronic and thermal Energies -932.960094 Eh
Sum of electronic and thermal Enthalpies -932.959150 Eh
Sum of electronic and thermal Free Energies -933.020056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4526 12.6085 -1.9111 13.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1605 -118.8917 -109.3539 25.3357 -0.6050 1.7623

JOB |

Energies

Energy Value Units
SCF Done: -933.202225559 Eh

Energy Value Units
HF -933.2022256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4526 12.6085 -1.9111 13.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1605 -118.8917 -109.3539 25.3357 -0.6050 1.7623

JOB |

Energies

Energy Value Units
SCF Done: -933.202225559 Eh

Energy Value Units
HF -933.2022256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4526 12.6085 -1.9111 13.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1605 -118.8917 -109.3539 25.3357 -0.6050 1.7623

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.268125505 Eh

Energy Value Units
HF -933.2681255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6384 12.5639 -1.8797 13.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0534 -118.3125 -108.8838 25.4456 -0.7723 1.6964

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