GENERAL INFO

Title: furalaxyl_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380985
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: -1015.24503193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3263 -3.6990 4.1331 8.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3633 -123.6693 -124.2030 -7.6309 14.1688 8.0989

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Energies

Energy Value Units
SCF Done: -1015.24503193 Eh
Zero-point correction 0.331408 Eh
Thermal correction to Energy 0.352638 Eh
Thermal correction to Enthalpy 0.353582 Eh
Thermal correction to Gibbs Free Energy 0.281277 Eh
Sum of electronic and zero-point Energies -1014.913624 Eh
Sum of electronic and thermal Energies -1014.892394 Eh
Sum of electronic and thermal Enthalpies -1014.891450 Eh
Sum of electronic and thermal Free Energies -1014.963755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3263 -3.6990 4.1331 8.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3633 -123.6693 -124.2030 -7.6309 14.1688 8.0989

JOB |

Energies

Energy Value Units
SCF Done: -1015.24503193 Eh

Energy Value Units
HF -1015.2450319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3263 -3.6990 4.1331 8.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3633 -123.6693 -124.2030 -7.6309 14.1688 8.0989

JOB |

Energies

Energy Value Units
SCF Done: -1015.24503193 Eh

Energy Value Units
HF -1015.2450319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3263 -3.6990 4.1331 8.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3633 -123.6693 -124.2030 -7.6309 14.1688 8.0989

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.31489919 Eh

Energy Value Units
HF -1015.3148992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2933 -3.6177 4.1001 8.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9141 -123.3548 -124.0541 -7.5252 14.0828 7.9164

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