GENERAL INFO

Title: /M062X 1_Allyl_iodide_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479009
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C3H5B12I12
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: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3987.92255871 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5616 -0.0816 0.0036 0.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.6043 -475.6870 -478.9695 0.4854 -0.0670 -0.0505

JOB |

Energies

Energy Value Units
SCF Done: -3987.92255871 Eh
Zero-point correction 0.132513 Eh
Thermal correction to Energy 0.167472 Eh
Thermal correction to Enthalpy 0.168416 Eh
Thermal correction to Gibbs Free Energy 0.053829 Eh
Sum of electronic and zero-point Energies -3987.790045 Eh
Sum of electronic and thermal Energies -3987.755087 Eh
Sum of electronic and thermal Enthalpies -3987.754142 Eh
Sum of electronic and thermal Free Energies -3987.868730 Eh

Spin

S^2

S**2 before annihilation = 0.7820

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5616 -0.0816 0.0036 0.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.6043 -475.6870 -478.9695 0.4854 -0.0670 -0.0505

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