GENERAL INFO

Title: /M062X 1_Allyl_iodide_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479036
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: -3987.94847468 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5065 -0.9768 -0.0078 1.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-533.9228 -475.5208 -475.7854 -5.4351 0.4729 -0.1964

JOB |

Energies

Energy Value Units
SCF Done: -3987.94847468 Eh
Zero-point correction 0.137384 Eh
Thermal correction to Energy 0.171763 Eh
Thermal correction to Enthalpy 0.172707 Eh
Thermal correction to Gibbs Free Energy 0.058621 Eh
Sum of electronic and zero-point Energies -3987.811090 Eh
Sum of electronic and thermal Energies -3987.776712 Eh
Sum of electronic and thermal Enthalpies -3987.775768 Eh
Sum of electronic and thermal Free Energies -3987.889854 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5065 -0.9768 -0.0078 1.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-533.9228 -475.5208 -475.7854 -5.4351 0.4729 -0.1964

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