GENERAL INFO

Title: /M062X 1_Allyl_iodide_TS_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479063
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C3H5B12I12
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: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3987.85924403 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0057 0.2175 0.2902 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-486.7296 -481.9653 -481.2033 -1.5692 -1.7044 0.6385

JOB |

Energies

Energy Value Units
SCF Done: -3987.85924403 Eh
Zero-point correction 0.134254 Eh
Thermal correction to Energy 0.168840 Eh
Thermal correction to Enthalpy 0.169784 Eh
Thermal correction to Gibbs Free Energy 0.056214 Eh
Sum of electronic and zero-point Energies -3987.724990 Eh
Sum of electronic and thermal Energies -3987.690404 Eh
Sum of electronic and thermal Enthalpies -3987.689460 Eh
Sum of electronic and thermal Free Energies -3987.803030 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0057 0.2175 0.2902 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-486.7296 -481.9653 -481.2033 -1.5692 -1.7044 0.6385

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