GENERAL INFO

Title: furalaxyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380984
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO4
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

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Energies

Energy Value Units
SCF Done: -1015.24476022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6930 -0.7740 -3.3860 6.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2242 -119.2645 -122.7031 -5.7834 -13.1717 -1.9872

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Energies

Energy Value Units
SCF Done: -1015.24476022 Eh
Zero-point correction 0.330599 Eh
Thermal correction to Energy 0.352089 Eh
Thermal correction to Enthalpy 0.353033 Eh
Thermal correction to Gibbs Free Energy 0.279645 Eh
Sum of electronic and zero-point Energies -1014.914161 Eh
Sum of electronic and thermal Energies -1014.892671 Eh
Sum of electronic and thermal Enthalpies -1014.891727 Eh
Sum of electronic and thermal Free Energies -1014.965115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6930 -0.7740 -3.3860 6.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2242 -119.2645 -122.7031 -5.7834 -13.1717 -1.9872

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Energies

Energy Value Units
SCF Done: -1015.24476022 Eh

Energy Value Units
HF -1015.2447602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6930 -0.7740 -3.3860 6.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2242 -119.2645 -122.7031 -5.7834 -13.1717 -1.9872

JOB |

Energies

Energy Value Units
SCF Done: -1015.24476022 Eh

Energy Value Units
HF -1015.2447602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6930 -0.7740 -3.3860 6.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2242 -119.2645 -122.7031 -5.7834 -13.1717 -1.9872

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.31439958 Eh

Energy Value Units
HF -1015.3143996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7097 -0.8007 -3.4122 6.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6153 -119.2910 -122.5811 -5.6898 -12.9777 -2.0316

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