GENERAL INFO

Title: furalaxyl_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380989
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: -1015.22374690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 -2.4380 -0.5549 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3036 -126.0484 -130.2453 -5.3993 -1.5882 3.4692

JOB |

Energies

Energy Value Units
SCF Done: -1015.22374690 Eh
Zero-point correction 0.331669 Eh
Thermal correction to Energy 0.353140 Eh
Thermal correction to Enthalpy 0.354085 Eh
Thermal correction to Gibbs Free Energy 0.280530 Eh
Sum of electronic and zero-point Energies -1014.892078 Eh
Sum of electronic and thermal Energies -1014.870606 Eh
Sum of electronic and thermal Enthalpies -1014.869662 Eh
Sum of electronic and thermal Free Energies -1014.943217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 -2.4380 -0.5549 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3036 -126.0484 -130.2453 -5.3993 -1.5882 3.4692

JOB |

Energies

Energy Value Units
SCF Done: -1015.22374690 Eh

Energy Value Units
HF -1015.2237469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 -2.4380 -0.5549 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3036 -126.0484 -130.2453 -5.3993 -1.5883 3.4692

JOB |

Energies

Energy Value Units
SCF Done: -1015.22374690 Eh

Energy Value Units
HF -1015.2237469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 -2.4380 -0.5549 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3036 -126.0484 -130.2453 -5.3993 -1.5882 3.4692

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.29512650 Eh

Energy Value Units
HF -1015.2951265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3289 -2.3687 -0.6158 3.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8786 -125.7812 -130.0004 -5.3435 -1.8178 3.3827

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