GENERAL INFO

Title: furalaxyl_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380991
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: -1015.22224781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3666 -2.0293 2.7969 5.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7615 -124.6919 -126.2842 -3.6058 10.6340 5.8984

JOB |

Energies

Energy Value Units
SCF Done: -1015.22224781 Eh
Zero-point correction 0.331683 Eh
Thermal correction to Energy 0.353134 Eh
Thermal correction to Enthalpy 0.354078 Eh
Thermal correction to Gibbs Free Energy 0.280477 Eh
Sum of electronic and zero-point Energies -1014.890564 Eh
Sum of electronic and thermal Energies -1014.869114 Eh
Sum of electronic and thermal Enthalpies -1014.868169 Eh
Sum of electronic and thermal Free Energies -1014.941770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3666 -2.0293 2.7969 5.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7614 -124.6919 -126.2842 -3.6058 10.6340 5.8984

JOB |

Energies

Energy Value Units
SCF Done: -1015.22224781 Eh

Energy Value Units
HF -1015.2222478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3666 -2.0293 2.7969 5.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7614 -124.6919 -126.2842 -3.6058 10.6340 5.8984

JOB |

Energies

Energy Value Units
SCF Done: -1015.22224781 Eh

Energy Value Units
HF -1015.2222478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3666 -2.0293 2.7969 5.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7614 -124.6919 -126.2842 -3.6058 10.6340 5.8984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.29346211 Eh

Energy Value Units
HF -1015.2934621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3324 -1.9637 2.7413 5.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1819 -124.4367 -126.1121 -3.5199 10.4598 5.7057

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