GENERAL INFO

Title: /M062X 1_Allyl_iodide_PRC_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479007
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: -3987.88419406 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 0.4701 0.0369 0.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-515.8170 -476.9625 -477.9575 1.9243 -0.4447 0.1972

JOB |

Energies

Energy Value Units
SCF Done: -3987.88419406 Eh
Zero-point correction 0.135783 Eh
Thermal correction to Energy 0.171078 Eh
Thermal correction to Enthalpy 0.172022 Eh
Thermal correction to Gibbs Free Energy 0.053573 Eh
Sum of electronic and zero-point Energies -3987.748411 Eh
Sum of electronic and thermal Energies -3987.713116 Eh
Sum of electronic and thermal Enthalpies -3987.712172 Eh
Sum of electronic and thermal Free Energies -3987.830621 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 0.4701 0.0369 0.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-515.8170 -476.9624 -477.9575 1.9243 -0.4447 0.1972

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