GENERAL INFO

Title: fuberidazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397304
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H8N2O
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: -608.898423127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4846 -3.8196 -0.0009 4.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9335 -72.5621 -86.7708 -0.6609 0.0015 -0.0026

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Energies

Energy Value Units
SCF Done: -608.898423127 Eh
Zero-point correction 0.167878 Eh
Thermal correction to Energy 0.177843 Eh
Thermal correction to Enthalpy 0.178787 Eh
Thermal correction to Gibbs Free Energy 0.131558 Eh
Sum of electronic and zero-point Energies -608.730546 Eh
Sum of electronic and thermal Energies -608.720580 Eh
Sum of electronic and thermal Enthalpies -608.719636 Eh
Sum of electronic and thermal Free Energies -608.766865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4846 -3.8196 -0.0009 4.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9336 -72.5621 -86.7708 -0.6609 0.0015 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -608.898423127 Eh

Energy Value Units
HF -608.8984231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4846 -3.8196 -0.0009 4.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9335 -72.5621 -86.7708 -0.6609 0.0015 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -608.898423127 Eh

Energy Value Units
HF -608.8984231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4846 -3.8196 -0.0009 4.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9335 -72.5621 -86.7708 -0.6609 0.0015 -0.0026

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -608.943185444 Eh

Energy Value Units
HF -608.9431854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5281 -3.8117 -0.0008 4.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6175 -72.5039 -86.3524 -0.5420 0.0014 -0.0026

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