GENERAL INFO

Title: /M062X H2C2B10I9_Allyl_iodide_TS_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479084
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: -3419.94556431 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0799 1.3258 1.6182 5.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.5321 -356.6167 -355.4677 0.0863 2.3733 0.7858

JOB |

Energies

Energy Value Units
SCF Done: -3419.94556431 Eh
Zero-point correction 0.157680 Eh
Thermal correction to Energy 0.188138 Eh
Thermal correction to Enthalpy 0.189082 Eh
Thermal correction to Gibbs Free Energy 0.083065 Eh
Sum of electronic and zero-point Energies -3419.787885 Eh
Sum of electronic and thermal Energies -3419.757427 Eh
Sum of electronic and thermal Enthalpies -3419.756483 Eh
Sum of electronic and thermal Free Energies -3419.862499 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0799 1.3258 1.6182 5.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.5321 -356.6167 -355.4677 0.0863 2.3733 0.7858

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