GENERAL INFO

Title: /Transition_Structures furan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328520
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: -379.852712367 Eh

Spin

S^2

S**2 before annihilation = 0.0806

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0224 0.0002 0.1760 4.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5489 -31.7651 -38.3899 0.0008 2.9733 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -379.852712367 Eh
Zero-point correction 0.077056 Eh
Thermal correction to Energy 0.082430 Eh
Thermal correction to Enthalpy 0.083374 Eh
Thermal correction to Gibbs Free Energy 0.047964 Eh
Sum of electronic and zero-point Energies -379.775656 Eh
Sum of electronic and thermal Energies -379.770282 Eh
Sum of electronic and thermal Enthalpies -379.769338 Eh
Sum of electronic and thermal Free Energies -379.804748 Eh

Spin

S^2

S**2 before annihilation = 0.0806

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0224 0.0002 0.1760 4.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5489 -31.7651 -38.3899 0.0008 2.9733 -0.0003

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