GENERAL INFO

Title: /M062X Q_Allyl_iodide_TS_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479015
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: -816.510953057 Eh

Spin

S^2

S**2 before annihilation = 0.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.6007 -0.3763 -0.5802 20.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
10.7396 -79.5143 -101.9760 5.1819 7.7131 -3.7698

JOB |

Energies

Energy Value Units
SCF Done: -816.510953057 Eh
Zero-point correction 0.208807 Eh
Thermal correction to Energy 0.221874 Eh
Thermal correction to Enthalpy 0.222818 Eh
Thermal correction to Gibbs Free Energy 0.162378 Eh
Sum of electronic and zero-point Energies -816.302146 Eh
Sum of electronic and thermal Energies -816.289079 Eh
Sum of electronic and thermal Enthalpies -816.288135 Eh
Sum of electronic and thermal Free Energies -816.348575 Eh

Spin

S^2

S**2 before annihilation = 0.7780

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.6007 -0.3763 -0.5802 20.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
10.7395 -79.5142 -101.9760 5.1819 7.7130 -3.7698

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