GENERAL INFO

Title: /M062X 3_Allyl_iodide_TS_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479038
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H6B11I11
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: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3703.98039339 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9544 0.0363 1.1544 2.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.9040 -418.0159 -416.5978 0.0477 0.2265 0.0180

JOB |

Energies

Energy Value Units
SCF Done: -3703.98039339 Eh
Zero-point correction 0.146992 Eh
Thermal correction to Energy 0.179247 Eh
Thermal correction to Enthalpy 0.180191 Eh
Thermal correction to Gibbs Free Energy 0.070659 Eh
Sum of electronic and zero-point Energies -3703.833401 Eh
Sum of electronic and thermal Energies -3703.801146 Eh
Sum of electronic and thermal Enthalpies -3703.800202 Eh
Sum of electronic and thermal Free Energies -3703.909734 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9544 0.0363 1.1544 2.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.9040 -418.0159 -416.5978 0.0477 0.2265 0.0180

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