GENERAL INFO

Title: /Transition_Structures furan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328350
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C4H4O3
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -379.852500721 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9439 -0.0060 0.0793 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5205 -31.8637 -38.2146 0.0159 -2.7516 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -379.852500721 Eh
Zero-point correction 0.077190 Eh
Thermal correction to Energy 0.082588 Eh
Thermal correction to Enthalpy 0.083532 Eh
Thermal correction to Gibbs Free Energy 0.048044 Eh
Sum of electronic and zero-point Energies -379.775311 Eh
Sum of electronic and thermal Energies -379.769913 Eh
Sum of electronic and thermal Enthalpies -379.768968 Eh
Sum of electronic and thermal Free Energies -379.804457 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9439 -0.0060 0.0793 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5205 -31.8637 -38.2146 0.0159 -2.7516 -0.0024

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