GENERAL INFO

Title: furalaxyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380993
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: -1015.22479943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 -1.3492 -0.6544 2.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4004 -124.6243 -130.1638 -5.7509 -1.9960 1.7423

JOB |

Energies

Energy Value Units
SCF Done: -1015.22479943 Eh
Zero-point correction 0.331336 Eh
Thermal correction to Energy 0.352912 Eh
Thermal correction to Enthalpy 0.353857 Eh
Thermal correction to Gibbs Free Energy 0.279709 Eh
Sum of electronic and zero-point Energies -1014.893463 Eh
Sum of electronic and thermal Energies -1014.871887 Eh
Sum of electronic and thermal Enthalpies -1014.870943 Eh
Sum of electronic and thermal Free Energies -1014.945091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 -1.3492 -0.6544 2.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4004 -124.6243 -130.1638 -5.7509 -1.9960 1.7423

JOB |

Energies

Energy Value Units
SCF Done: -1015.22479942 Eh

Energy Value Units
HF -1015.2247994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 -1.3492 -0.6544 2.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4004 -124.6243 -130.1638 -5.7509 -1.9959 1.7423

JOB |

Energies

Energy Value Units
SCF Done: -1015.22479942 Eh

Energy Value Units
HF -1015.2247994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 -1.3492 -0.6544 2.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4004 -124.6243 -130.1638 -5.7509 -1.9959 1.7423

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.29578883 Eh

Energy Value Units
HF -1015.2957888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7737 -1.3710 -0.6967 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8371 -124.5779 -129.9614 -5.7436 -2.2420 1.7509

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