GENERAL INFO

Title: /M062X Q_Allyl_iodide_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479053
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C12H12IN
Calculation type: Geometry optimization Minimum
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: -816.554311774 Eh

Spin

S^2

S**2 before annihilation = 0.7817

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2995 -1.1971 -1.7278 11.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8664 -96.7790 -85.0123 7.6199 5.5930 -9.6013

JOB |

Energies

Energy Value Units
SCF Done: -816.554311774 Eh
Zero-point correction 0.207450 Eh
Thermal correction to Energy 0.221455 Eh
Thermal correction to Enthalpy 0.222399 Eh
Thermal correction to Gibbs Free Energy 0.162482 Eh
Sum of electronic and zero-point Energies -816.346862 Eh
Sum of electronic and thermal Energies -816.332857 Eh
Sum of electronic and thermal Enthalpies -816.331912 Eh
Sum of electronic and thermal Free Energies -816.391830 Eh

Spin

S^2

S**2 before annihilation = 0.7817

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2995 -1.1971 -1.7278 11.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8665 -96.7791 -85.0123 7.6200 5.5930 -9.6013

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