GENERAL INFO

Title: furalaxyl_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380981
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: -1015.24080799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9074 -4.2764 4.5776 9.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5582 -123.7311 -123.7568 -8.9932 15.0298 8.8369

JOB |

Energies

Energy Value Units
SCF Done: -1015.24080799 Eh
Zero-point correction 0.331194 Eh
Thermal correction to Energy 0.352387 Eh
Thermal correction to Enthalpy 0.353331 Eh
Thermal correction to Gibbs Free Energy 0.281198 Eh
Sum of electronic and zero-point Energies -1014.909614 Eh
Sum of electronic and thermal Energies -1014.888421 Eh
Sum of electronic and thermal Enthalpies -1014.887477 Eh
Sum of electronic and thermal Free Energies -1014.959610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9074 -4.2764 4.5776 9.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5582 -123.7311 -123.7568 -8.9932 15.0298 8.8369

JOB |

Energies

Energy Value Units
SCF Done: -1015.24080799 Eh

Energy Value Units
HF -1015.240808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9074 -4.2764 4.5776 9.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5582 -123.7311 -123.7568 -8.9931 15.0298 8.8369

JOB |

Energies

Energy Value Units
SCF Done: -1015.24080799 Eh

Energy Value Units
HF -1015.240808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9074 -4.2764 4.5776 9.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5582 -123.7311 -123.7568 -8.9931 15.0298 8.8369

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.31024763 Eh

Energy Value Units
HF -1015.3102476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8718 -4.1956 4.5569 9.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1441 -123.4051 -123.6123 -8.9051 14.9859 8.6638

Report data Creative Commons License
This HTML file Creative Commons License