GENERAL INFO

Title: furan-dg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320733
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C7H9NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -552.410235798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 2.1936 0.2628 2.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7396 -66.9766 -60.0835 -2.9578 0.3082 1.5258

JOB |

Energies

Energy Value Units
SCF Done: -552.410235798 Eh
Zero-point correction 0.159902 Eh
Thermal correction to Energy 0.170797 Eh
Thermal correction to Enthalpy 0.171742 Eh
Thermal correction to Gibbs Free Energy 0.121478 Eh
Sum of electronic and zero-point Energies -552.250334 Eh
Sum of electronic and thermal Energies -552.239438 Eh
Sum of electronic and thermal Enthalpies -552.238494 Eh
Sum of electronic and thermal Free Energies -552.288758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 2.1936 0.2628 2.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7396 -66.9766 -60.0835 -2.9578 0.3082 1.5258

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