GENERAL INFO

Title: /M062X 3_Allyl_iodide_PRC_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479078
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H6B11I11
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: -3703.98268067 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4144 -0.0781 0.6687 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.2097 -416.8481 -414.8336 -1.1972 -0.9273 0.6561

JOB |

Energies

Energy Value Units
SCF Done: -3703.98268067 Eh
Zero-point correction 0.147104 Eh
Thermal correction to Energy 0.180373 Eh
Thermal correction to Enthalpy 0.181317 Eh
Thermal correction to Gibbs Free Energy 0.067648 Eh
Sum of electronic and zero-point Energies -3703.835577 Eh
Sum of electronic and thermal Energies -3703.802308 Eh
Sum of electronic and thermal Enthalpies -3703.801364 Eh
Sum of electronic and thermal Free Energies -3703.915032 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4144 -0.0781 0.6687 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.2097 -416.8481 -414.8336 -1.1972 -0.9273 0.6561

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