GENERAL INFO

Title: furalaxyl_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380987
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

JOB |

Energies

Energy Value Units
SCF Done: -1015.24529560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7233 -4.2269 -0.9217 5.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7146 -125.1265 -129.1344 -8.9217 -2.8572 4.1761

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Energies

Energy Value Units
SCF Done: -1015.24529560 Eh
Zero-point correction 0.331262 Eh
Thermal correction to Energy 0.352524 Eh
Thermal correction to Enthalpy 0.353468 Eh
Thermal correction to Gibbs Free Energy 0.280603 Eh
Sum of electronic and zero-point Energies -1014.914033 Eh
Sum of electronic and thermal Energies -1014.892771 Eh
Sum of electronic and thermal Enthalpies -1014.891827 Eh
Sum of electronic and thermal Free Energies -1014.964692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7233 -4.2269 -0.9217 5.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7146 -125.1265 -129.1344 -8.9217 -2.8572 4.1761

JOB |

Energies

Energy Value Units
SCF Done: -1015.24529560 Eh

Energy Value Units
HF -1015.2452956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7233 -4.2269 -0.9217 5.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7146 -125.1265 -129.1344 -8.9217 -2.8573 4.1761

JOB |

Energies

Energy Value Units
SCF Done: -1015.24529560 Eh

Energy Value Units
HF -1015.2452956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7233 -4.2269 -0.9217 5.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7146 -125.1265 -129.1344 -8.9217 -2.8573 4.1761

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.31517135 Eh

Energy Value Units
HF -1015.3151714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6506 -4.1454 -1.0055 5.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2600 -124.8014 -128.9400 -8.8613 -3.1577 4.1016

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