GENERAL INFO

Title: /Reactant_Structures 5-hydroxymethyl-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328504
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H6O3
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: -457.362404545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3910 -1.1356 1.2850 3.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6542 -47.0746 -49.9240 5.8218 4.9540 0.2937

JOB |

Energies

Energy Value Units
SCF Done: -457.362404545 Eh
Zero-point correction 0.114095 Eh
Thermal correction to Energy 0.122223 Eh
Thermal correction to Enthalpy 0.123167 Eh
Thermal correction to Gibbs Free Energy 0.080840 Eh
Sum of electronic and zero-point Energies -457.248309 Eh
Sum of electronic and thermal Energies -457.240182 Eh
Sum of electronic and thermal Enthalpies -457.239237 Eh
Sum of electronic and thermal Free Energies -457.281565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3910 -1.1356 1.2850 3.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6542 -47.0746 -49.9240 5.8218 4.9540 0.2937

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