GENERAL INFO

Title: /Transition_Structures 5-hydroxymethyl-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328517
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H6O5
Calculation type: Geometry optimization TS
Method(s): UM062X
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: -607.452824218 Eh

Spin

S^2

S**2 before annihilation = 0.0441

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6193 -2.1932 -4.3296 6.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2445 -58.3821 -67.6562 -1.3975 -1.7732 -5.0727

JOB |

Energies

Energy Value Units
SCF Done: -607.452824218 Eh
Zero-point correction 0.119152 Eh
Thermal correction to Energy 0.129386 Eh
Thermal correction to Enthalpy 0.130330 Eh
Thermal correction to Gibbs Free Energy 0.083155 Eh
Sum of electronic and zero-point Energies -607.333672 Eh
Sum of electronic and thermal Energies -607.323439 Eh
Sum of electronic and thermal Enthalpies -607.322495 Eh
Sum of electronic and thermal Free Energies -607.369669 Eh

Spin

S^2

S**2 before annihilation = 0.0441

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6193 -2.1932 -4.3296 6.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2445 -58.3821 -67.6562 -1.3975 -1.7732 -5.0727

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