GENERAL INFO

Title: /Transition_Structures 2-methylfuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328358
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H6O3
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: -419.127961348 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4222 -3.6098 -0.0383 3.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6269 -49.2066 -43.5449 -3.9617 2.2434 1.8952

JOB |

Energies

Energy Value Units
SCF Done: -419.127961348 Eh
Zero-point correction 0.104496 Eh
Thermal correction to Energy 0.111645 Eh
Thermal correction to Enthalpy 0.112589 Eh
Thermal correction to Gibbs Free Energy 0.073111 Eh
Sum of electronic and zero-point Energies -419.023466 Eh
Sum of electronic and thermal Energies -419.016317 Eh
Sum of electronic and thermal Enthalpies -419.015372 Eh
Sum of electronic and thermal Free Energies -419.054851 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4222 -3.6098 -0.0383 3.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6269 -49.2066 -43.5449 -3.9617 2.2434 1.8952

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