GENERAL INFO

Title: /M062X H2C2B10I9_Allyl_iodide_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479023
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H7B10I10
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3419.99030984 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9875 2.4934 -3.0919 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.3710 -350.9065 -353.8382 2.8366 -0.9935 -3.6861

JOB |

Energies

Energy Value Units
SCF Done: -3419.99030984 Eh
Zero-point correction 0.154922 Eh
Thermal correction to Energy 0.186888 Eh
Thermal correction to Enthalpy 0.187832 Eh
Thermal correction to Gibbs Free Energy 0.079526 Eh
Sum of electronic and zero-point Energies -3419.835388 Eh
Sum of electronic and thermal Energies -3419.803422 Eh
Sum of electronic and thermal Enthalpies -3419.802478 Eh
Sum of electronic and thermal Free Energies -3419.910783 Eh

Spin

S^2

S**2 before annihilation = 0.7821

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9875 2.4934 -3.0919 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.3710 -350.9065 -353.8381 2.8365 -0.9935 -3.6861

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