GENERAL INFO

Title: /M062X Q_Allyl_iodide_PRC_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479076
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: -816.513393793 Eh

Spin

S^2

S**2 before annihilation = 0.7643

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6868 1.5059 0.3229 21.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3733 -79.2356 -102.2666 8.3758 6.9007 -4.0038

JOB |

Energies

Energy Value Units
SCF Done: -816.513393793 Eh
Zero-point correction 0.209289 Eh
Thermal correction to Energy 0.223259 Eh
Thermal correction to Enthalpy 0.224204 Eh
Thermal correction to Gibbs Free Energy 0.160805 Eh
Sum of electronic and zero-point Energies -816.304105 Eh
Sum of electronic and thermal Energies -816.290134 Eh
Sum of electronic and thermal Enthalpies -816.289190 Eh
Sum of electronic and thermal Free Energies -816.352588 Eh

Spin

S^2

S**2 before annihilation = 0.7643

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6869 1.5060 0.3229 21.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3734 -79.2356 -102.2666 8.3758 6.9007 -4.0038

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