GENERAL INFO

Title: /Transition_Structures 2,5-bis(hydroxymethyl)furan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328527
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H8O5
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: -608.660380206 Eh

Spin

S^2

S**2 before annihilation = 0.1419

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -5.0478 -2.5452 5.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9311 -68.2733 -59.0910 -0.0075 0.0018 0.1954

JOB |

Energies

Energy Value Units
SCF Done: -608.660380206 Eh
Zero-point correction 0.142480 Eh
Thermal correction to Energy 0.153556 Eh
Thermal correction to Enthalpy 0.154501 Eh
Thermal correction to Gibbs Free Energy 0.105070 Eh
Sum of electronic and zero-point Energies -608.517901 Eh
Sum of electronic and thermal Energies -608.506824 Eh
Sum of electronic and thermal Enthalpies -608.505880 Eh
Sum of electronic and thermal Free Energies -608.555310 Eh

Spin

S^2

S**2 before annihilation = 0.1419

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -5.0478 -2.5452 5.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9311 -68.2733 -59.0910 -0.0075 0.0018 0.1954

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