GENERAL INFO

Title: furalaxyl_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380986
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: -1015.24470398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3034 -2.5001 -4.3981 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4593 -122.1571 -122.9848 -6.9752 -13.1337 -3.8857

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Energies

Energy Value Units
SCF Done: -1015.24470398 Eh
Zero-point correction 0.331131 Eh
Thermal correction to Energy 0.352470 Eh
Thermal correction to Enthalpy 0.353415 Eh
Thermal correction to Gibbs Free Energy 0.280456 Eh
Sum of electronic and zero-point Energies -1014.913573 Eh
Sum of electronic and thermal Energies -1014.892234 Eh
Sum of electronic and thermal Enthalpies -1014.891289 Eh
Sum of electronic and thermal Free Energies -1014.964248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3034 -2.5001 -4.3981 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4593 -122.1571 -122.9848 -6.9752 -13.1337 -3.8858

JOB |

Energies

Energy Value Units
SCF Done: -1015.24470398 Eh

Energy Value Units
HF -1015.244704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3034 -2.5001 -4.3981 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4593 -122.1571 -122.9848 -6.9752 -13.1337 -3.8857

JOB |

Energies

Energy Value Units
SCF Done: -1015.24470398 Eh

Energy Value Units
HF -1015.244704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3034 -2.5001 -4.3981 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4593 -122.1571 -122.9848 -6.9752 -13.1337 -3.8857

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.31446159 Eh

Energy Value Units
HF -1015.3144616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2667 -2.4329 -4.3493 8.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9623 -121.9155 -122.8527 -6.8218 -13.0149 -3.7737

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