GENERAL INFO

Title: /M062X H2C2B10I9_Allyl_iodide_TS_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479022
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H7B10I10
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3419.93224387 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3518 -0.5493 -2.9562 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.6702 -358.2854 -351.0685 4.8004 -8.4824 -3.2967

JOB |

Energies

Energy Value Units
SCF Done: -3419.93224387 Eh
Zero-point correction 0.156419 Eh
Thermal correction to Energy 0.187132 Eh
Thermal correction to Enthalpy 0.188076 Eh
Thermal correction to Gibbs Free Energy 0.083538 Eh
Sum of electronic and zero-point Energies -3419.775825 Eh
Sum of electronic and thermal Energies -3419.745112 Eh
Sum of electronic and thermal Enthalpies -3419.744168 Eh
Sum of electronic and thermal Free Energies -3419.848706 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3518 -0.5493 -2.9562 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.6702 -358.2854 -351.0685 4.8004 -8.4824 -3.2967

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