GENERAL INFO

Title: /M062X Q_Allyl_iodide_TS_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479011
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C12H12IN
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: -816.516735245 Eh

Spin

S^2

S**2 before annihilation = 0.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5050 0.8821 0.6861 14.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0381 -79.6172 -104.1825 -3.1242 1.6750 0.4597

JOB |

Energies

Energy Value Units
SCF Done: -816.516735245 Eh
Zero-point correction 0.208617 Eh
Thermal correction to Energy 0.221054 Eh
Thermal correction to Enthalpy 0.221998 Eh
Thermal correction to Gibbs Free Energy 0.164439 Eh
Sum of electronic and zero-point Energies -816.308118 Eh
Sum of electronic and thermal Energies -816.295681 Eh
Sum of electronic and thermal Enthalpies -816.294737 Eh
Sum of electronic and thermal Free Energies -816.352296 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5050 0.8821 0.6861 14.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0381 -79.6172 -104.1825 -3.1242 1.6750 0.4597

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