GENERAL INFO

Title: /M062X 4_Allyl_iodide_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479025
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: -4001.04223358 Eh

Spin

S^2

S**2 before annihilation = 0.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9437 0.4592 1.3826 4.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.6023 -440.0934 -441.2625 -0.5681 -5.0696 0.3408

JOB |

Energies

Energy Value Units
SCF Done: -4001.04223358 Eh
Zero-point correction 0.132473 Eh
Thermal correction to Energy 0.168270 Eh
Thermal correction to Enthalpy 0.169214 Eh
Thermal correction to Gibbs Free Energy 0.051889 Eh
Sum of electronic and zero-point Energies -4000.909761 Eh
Sum of electronic and thermal Energies -4000.873964 Eh
Sum of electronic and thermal Enthalpies -4000.873019 Eh
Sum of electronic and thermal Free Energies -4000.990344 Eh

Spin

S^2

S**2 before annihilation = 0.7819

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9437 0.4592 1.3826 4.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.6022 -440.0934 -441.2625 -0.5681 -5.0696 0.3408

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