GENERAL INFO

Title: /M062X 4_Allyl_iodide_TS_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479072
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H5B11I12
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: -4001.02368052 Eh

Spin

S^2

S**2 before annihilation = 0.7684

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2467 0.2279 -0.0420 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.9526 -444.1315 -444.1761 -0.8124 0.4594 0.2933

JOB |

Energies

Energy Value Units
SCF Done: -4001.02368052 Eh
Zero-point correction 0.134674 Eh
Thermal correction to Energy 0.169222 Eh
Thermal correction to Enthalpy 0.170166 Eh
Thermal correction to Gibbs Free Energy 0.055861 Eh
Sum of electronic and zero-point Energies -4000.889006 Eh
Sum of electronic and thermal Energies -4000.854458 Eh
Sum of electronic and thermal Enthalpies -4000.853514 Eh
Sum of electronic and thermal Free Energies -4000.967820 Eh

Spin

S^2

S**2 before annihilation = 0.7684

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2467 0.2279 -0.0420 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.9526 -444.1315 -444.1761 -0.8124 0.4594 0.2933

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