GENERAL INFO

Title: furalaxyl_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380983
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1015.24120830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0784 -4.9713 -0.9584 6.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8715 -125.6501 -128.7384 -10.2211 -3.3320 4.1807

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Energies

Energy Value Units
SCF Done: -1015.24120830 Eh
Zero-point correction 0.331111 Eh
Thermal correction to Energy 0.352297 Eh
Thermal correction to Enthalpy 0.353241 Eh
Thermal correction to Gibbs Free Energy 0.281011 Eh
Sum of electronic and zero-point Energies -1014.910097 Eh
Sum of electronic and thermal Energies -1014.888912 Eh
Sum of electronic and thermal Enthalpies -1014.887968 Eh
Sum of electronic and thermal Free Energies -1014.960197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0784 -4.9713 -0.9584 6.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8715 -125.6501 -128.7384 -10.2211 -3.3320 4.1807

JOB |

Energies

Energy Value Units
SCF Done: -1015.24120830 Eh

Energy Value Units
HF -1015.2412083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0784 -4.9713 -0.9584 6.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8715 -125.6501 -128.7384 -10.2211 -3.3320 4.1807

JOB |

Energies

Energy Value Units
SCF Done: -1015.24120830 Eh

Energy Value Units
HF -1015.2412083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0784 -4.9713 -0.9584 6.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8715 -125.6501 -128.7384 -10.2211 -3.3320 4.1807

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.31062508 Eh

Energy Value Units
HF -1015.3106251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9981 -4.8911 -1.0543 6.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3627 -125.3021 -128.5523 -10.1847 -3.6504 4.1040

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