GENERAL INFO

Title: /Reactant_Structures 2,3-dimethylfuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328513
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H8O
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: -308.295612317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9872 -0.3888 0.0002 1.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3750 -39.3805 -44.2269 -2.0127 -0.0010 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -308.295612317 Eh
Zero-point correction 0.125948 Eh
Thermal correction to Energy 0.132285 Eh
Thermal correction to Enthalpy 0.133230 Eh
Thermal correction to Gibbs Free Energy 0.095632 Eh
Sum of electronic and zero-point Energies -308.169664 Eh
Sum of electronic and thermal Energies -308.163327 Eh
Sum of electronic and thermal Enthalpies -308.162383 Eh
Sum of electronic and thermal Free Energies -308.199980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9872 -0.3888 0.0002 1.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3750 -39.3805 -44.2269 -2.0127 -0.0010 0.0007

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