GENERAL INFO

Title: furalaxyl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380980
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

JOB |

Energies

Energy Value Units
SCF Done: -1015.23916977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1966 -1.2202 -3.6856 7.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8044 -118.1645 -122.1908 -7.3257 -14.4612 -2.2469

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Energies

Energy Value Units
SCF Done: -1015.23916977 Eh
Zero-point correction 0.330477 Eh
Thermal correction to Energy 0.351875 Eh
Thermal correction to Enthalpy 0.352820 Eh
Thermal correction to Gibbs Free Energy 0.279921 Eh
Sum of electronic and zero-point Energies -1014.908693 Eh
Sum of electronic and thermal Energies -1014.887294 Eh
Sum of electronic and thermal Enthalpies -1014.886350 Eh
Sum of electronic and thermal Free Energies -1014.959249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1966 -1.2202 -3.6856 7.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8044 -118.1645 -122.1908 -7.3257 -14.4612 -2.2469

JOB |

Energies

Energy Value Units
SCF Done: -1015.23916977 Eh

Energy Value Units
HF -1015.2391698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1966 -1.2202 -3.6855 7.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8045 -118.1645 -122.1908 -7.3257 -14.4612 -2.2469

JOB |

Energies

Energy Value Units
SCF Done: -1015.23916977 Eh

Energy Value Units
HF -1015.2391698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1966 -1.2202 -3.6855 7.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8045 -118.1645 -122.1908 -7.3257 -14.4612 -2.2469

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.30845048 Eh

Energy Value Units
HF -1015.3084505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2195 -1.2550 -3.7316 7.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2268 -118.2118 -122.0564 -7.2440 -14.2969 -2.3083

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