GENERAL INFO

Title: furalaxyl_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380990
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

JOB |

Energies

Energy Value Units
SCF Done: -1015.22428177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7930 -0.0601 -2.3441 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1876 -122.5276 -125.1544 -2.8341 -9.0389 -1.1780

JOB |

Energies

Energy Value Units
SCF Done: -1015.22428177 Eh
Zero-point correction 0.331486 Eh
Thermal correction to Energy 0.352883 Eh
Thermal correction to Enthalpy 0.353827 Eh
Thermal correction to Gibbs Free Energy 0.280912 Eh
Sum of electronic and zero-point Energies -1014.892795 Eh
Sum of electronic and thermal Energies -1014.871399 Eh
Sum of electronic and thermal Enthalpies -1014.870454 Eh
Sum of electronic and thermal Free Energies -1014.943369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7930 -0.0601 -2.3441 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1876 -122.5276 -125.1544 -2.8341 -9.0389 -1.1780

JOB |

Energies

Energy Value Units
SCF Done: -1015.22428177 Eh

Energy Value Units
HF -1015.2242818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7930 -0.0601 -2.3441 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1876 -122.5276 -125.1544 -2.8341 -9.0389 -1.1780

JOB |

Energies

Energy Value Units
SCF Done: -1015.22428177 Eh

Energy Value Units
HF -1015.2242818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7930 -0.0601 -2.3441 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1876 -122.5276 -125.1544 -2.8341 -9.0389 -1.1780

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.29502144 Eh

Energy Value Units
HF -1015.2950214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7925 -0.0846 -2.3319 4.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4852 -122.5030 -125.0402 -2.7566 -8.8197 -1.2033

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