GENERAL INFO

Title: furalaxyl_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380982
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: -1015.24004039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9469 -3.0295 -4.9197 9.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1015 -121.8269 -122.3844 -8.2791 -14.0615 -4.5172

JOB |

Energies

Energy Value Units
SCF Done: -1015.24004039 Eh
Zero-point correction 0.330847 Eh
Thermal correction to Energy 0.352162 Eh
Thermal correction to Enthalpy 0.353107 Eh
Thermal correction to Gibbs Free Energy 0.280534 Eh
Sum of electronic and zero-point Energies -1014.909194 Eh
Sum of electronic and thermal Energies -1014.887878 Eh
Sum of electronic and thermal Enthalpies -1014.886934 Eh
Sum of electronic and thermal Free Energies -1014.959506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9469 -3.0295 -4.9197 9.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1015 -121.8269 -122.3844 -8.2791 -14.0615 -4.5172

JOB |

Energies

Energy Value Units
SCF Done: -1015.24004039 Eh

Energy Value Units
HF -1015.2400404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9469 -3.0295 -4.9197 9.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1014 -121.8269 -122.3844 -8.2791 -14.0615 -4.5172

JOB |

Energies

Energy Value Units
SCF Done: -1015.24004039 Eh

Energy Value Units
HF -1015.2400404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9469 -3.0295 -4.9197 9.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1014 -121.8269 -122.3844 -8.2791 -14.0615 -4.5172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.30943846 Eh

Energy Value Units
HF -1015.3094385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9096 -2.9647 -4.8799 8.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6401 -121.5732 -122.2493 -8.1464 -13.9871 -4.4090

Report data Creative Commons License
This HTML file Creative Commons License