GENERAL INFO

Title: /Reactant_Structures 2-methylfuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328509
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H6O
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: -269.029699268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3948 0.5376 -0.0000 0.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5443 -33.7250 -38.0013 1.2549 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -269.029699268 Eh
Zero-point correction 0.098634 Eh
Thermal correction to Energy 0.103904 Eh
Thermal correction to Enthalpy 0.104849 Eh
Thermal correction to Gibbs Free Energy 0.070087 Eh
Sum of electronic and zero-point Energies -268.931065 Eh
Sum of electronic and thermal Energies -268.925795 Eh
Sum of electronic and thermal Enthalpies -268.924851 Eh
Sum of electronic and thermal Free Energies -268.959612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3948 0.5376 -0.0000 0.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5443 -33.7250 -38.0013 1.2549 0.0003 -0.0002

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