GENERAL INFO

Title: furalaxyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380988
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: -1015.24493676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 -2.5430 -1.1649 3.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7695 -122.4093 -128.9086 -9.1355 -3.0259 2.2778

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Energies

Energy Value Units
SCF Done: -1015.24493676 Eh
Zero-point correction 0.330926 Eh
Thermal correction to Energy 0.352324 Eh
Thermal correction to Enthalpy 0.353268 Eh
Thermal correction to Gibbs Free Energy 0.280028 Eh
Sum of electronic and zero-point Energies -1014.914011 Eh
Sum of electronic and thermal Energies -1014.892613 Eh
Sum of electronic and thermal Enthalpies -1014.891668 Eh
Sum of electronic and thermal Free Energies -1014.964908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 -2.5430 -1.1649 3.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7695 -122.4093 -128.9086 -9.1355 -3.0259 2.2778

JOB |

Energies

Energy Value Units
SCF Done: -1015.24493676 Eh

Energy Value Units
HF -1015.2449368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 -2.5430 -1.1649 3.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7695 -122.4093 -128.9086 -9.1355 -3.0259 2.2778

JOB |

Energies

Energy Value Units
SCF Done: -1015.24493676 Eh

Energy Value Units
HF -1015.2449368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 -2.5430 -1.1649 3.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7695 -122.4093 -128.9086 -9.1355 -3.0259 2.2778

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.31465019 Eh

Energy Value Units
HF -1015.3146502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7432 -2.5781 -1.2181 3.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1080 -122.3874 -128.7482 -9.1277 -3.3601 2.2951

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