GENERAL INFO

Title: /M062X 1_Allyl_iodide_TS_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479031
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: -3987.88212409 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 0.0199 -0.2653 0.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-525.9280 -478.2163 -477.8590 -0.0399 1.4716 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -3987.88212409 Eh
Zero-point correction 0.135403 Eh
Thermal correction to Energy 0.169813 Eh
Thermal correction to Enthalpy 0.170757 Eh
Thermal correction to Gibbs Free Energy 0.055495 Eh
Sum of electronic and zero-point Energies -3987.746722 Eh
Sum of electronic and thermal Energies -3987.712311 Eh
Sum of electronic and thermal Enthalpies -3987.711367 Eh
Sum of electronic and thermal Free Energies -3987.826629 Eh

Spin

S^2

S**2 before annihilation = 0.7634

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 0.0199 -0.2653 0.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-525.9280 -478.2163 -477.8590 -0.0399 1.4716 -0.0078

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