GENERAL INFO

Title: /Reactant_Structures 2,5-bis(hydroxymethyl)furan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328512
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H8O3
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -458.558091875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.4016 0.0002 3.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2285 -50.3157 -54.4957 -0.0000 0.0055 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -458.558091875 Eh
Zero-point correction 0.136686 Eh
Thermal correction to Energy 0.146039 Eh
Thermal correction to Enthalpy 0.146983 Eh
Thermal correction to Gibbs Free Energy 0.101091 Eh
Sum of electronic and zero-point Energies -458.421406 Eh
Sum of electronic and thermal Energies -458.412053 Eh
Sum of electronic and thermal Enthalpies -458.411109 Eh
Sum of electronic and thermal Free Energies -458.457001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.4016 0.0002 3.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2285 -50.3157 -54.4957 -0.0000 0.0055 0.0000

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