GENERAL INFO

Title: /Transition_Structures 5-iodo-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328352
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H3IO4
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: -790.065113135 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1479 -0.8509 -3.3634 4.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4082 -72.1273 -78.1865 2.8297 1.4277 -6.4064

JOB |

Energies

Energy Value Units
SCF Done: -790.065113135 Eh
Zero-point correction 0.075607 Eh
Thermal correction to Energy 0.084600 Eh
Thermal correction to Enthalpy 0.085545 Eh
Thermal correction to Gibbs Free Energy 0.039535 Eh
Sum of electronic and zero-point Energies -789.989507 Eh
Sum of electronic and thermal Energies -789.980513 Eh
Sum of electronic and thermal Enthalpies -789.979569 Eh
Sum of electronic and thermal Free Energies -790.025578 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1479 -0.8509 -3.3634 4.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4082 -72.1273 -78.1865 2.8297 1.4277 -6.4064

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