GENERAL INFO

Title: /M062X 3_Allyl_iodide_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479060
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: -3703.97962126 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0562 0.7586 -0.9637 1.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.3448 -415.2226 -418.2771 -6.2388 1.1864 0.9663

JOB |

Energies

Energy Value Units
SCF Done: -3703.97962126 Eh
Zero-point correction 0.147171 Eh
Thermal correction to Energy 0.180376 Eh
Thermal correction to Enthalpy 0.181320 Eh
Thermal correction to Gibbs Free Energy 0.068947 Eh
Sum of electronic and zero-point Energies -3703.832451 Eh
Sum of electronic and thermal Energies -3703.799245 Eh
Sum of electronic and thermal Enthalpies -3703.798301 Eh
Sum of electronic and thermal Free Energies -3703.910674 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0562 0.7586 -0.9637 1.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.3448 -415.2226 -418.2771 -6.2388 1.1864 0.9663

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