GENERAL INFO

Title: /M062X 4_Allyl_iodide_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479070
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H5B11I12
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: -4001.09333915 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5026 0.8010 0.4866 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.1025 -439.6642 -441.2649 -2.8472 -0.9862 0.6587

JOB |

Energies

Energy Value Units
SCF Done: -4001.09333915 Eh
Zero-point correction 0.138710 Eh
Thermal correction to Energy 0.172987 Eh
Thermal correction to Enthalpy 0.173931 Eh
Thermal correction to Gibbs Free Energy 0.059751 Eh
Sum of electronic and zero-point Energies -4000.954629 Eh
Sum of electronic and thermal Energies -4000.920352 Eh
Sum of electronic and thermal Enthalpies -4000.919408 Eh
Sum of electronic and thermal Free Energies -4001.033588 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5026 0.8010 0.4866 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.1025 -439.6642 -441.2649 -2.8472 -0.9862 0.6587

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