GENERAL INFO

Title: /Transition_Structures 2-methylfuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328528
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: -419.128437776 Eh

Spin

S^2

S**2 before annihilation = 0.1131

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4442 -3.8168 -0.0288 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4110 -49.4608 -43.5486 -4.0926 2.3434 2.0613

JOB |

Energies

Energy Value Units
SCF Done: -419.128437776 Eh
Zero-point correction 0.104367 Eh
Thermal correction to Energy 0.111448 Eh
Thermal correction to Enthalpy 0.112392 Eh
Thermal correction to Gibbs Free Energy 0.073113 Eh
Sum of electronic and zero-point Energies -419.024070 Eh
Sum of electronic and thermal Energies -419.016989 Eh
Sum of electronic and thermal Enthalpies -419.016045 Eh
Sum of electronic and thermal Free Energies -419.055325 Eh

Spin

S^2

S**2 before annihilation = 0.1131

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4442 -3.8168 -0.0288 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4110 -49.4608 -43.5486 -4.0926 2.3434 2.0613

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