GENERAL INFO

Title: furalaxyl_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380992
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: -1015.22349342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8446 -0.7402 2.4702 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8146 -123.4251 -125.3051 -3.5116 9.8683 3.8970

JOB |

Energies

Energy Value Units
SCF Done: -1015.22349342 Eh
Zero-point correction 0.331340 Eh
Thermal correction to Energy 0.352906 Eh
Thermal correction to Enthalpy 0.353851 Eh
Thermal correction to Gibbs Free Energy 0.279862 Eh
Sum of electronic and zero-point Energies -1014.892154 Eh
Sum of electronic and thermal Energies -1014.870587 Eh
Sum of electronic and thermal Enthalpies -1014.869643 Eh
Sum of electronic and thermal Free Energies -1014.943631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8446 -0.7402 2.4702 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8146 -123.4251 -125.3051 -3.5116 9.8683 3.8970

JOB |

Energies

Energy Value Units
SCF Done: -1015.22349342 Eh

Energy Value Units
HF -1015.2234934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8446 -0.7402 2.4702 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8146 -123.4251 -125.3051 -3.5116 9.8683 3.8970

JOB |

Energies

Energy Value Units
SCF Done: -1015.22349342 Eh

Energy Value Units
HF -1015.2234934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8446 -0.7402 2.4702 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8146 -123.4251 -125.3051 -3.5116 9.8683 3.8970

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.29429454 Eh

Energy Value Units
HF -1015.2942945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8492 -0.7627 2.4464 4.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1025 -123.3724 -125.2024 -3.4675 9.6730 3.8412

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