GENERAL INFO

Title: /M062X 1_Allyl_iodide_PRC_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479017
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: -3987.87878865 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6008 0.9551 -0.5976 1.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.7708 -477.0029 -478.6312 -4.6390 3.2627 -0.6304

JOB |

Energies

Energy Value Units
SCF Done: -3987.87878865 Eh
Zero-point correction 0.135587 Eh
Thermal correction to Energy 0.170019 Eh
Thermal correction to Enthalpy 0.170964 Eh
Thermal correction to Gibbs Free Energy 0.055937 Eh
Sum of electronic and zero-point Energies -3987.743201 Eh
Sum of electronic and thermal Energies -3987.708769 Eh
Sum of electronic and thermal Enthalpies -3987.707825 Eh
Sum of electronic and thermal Free Energies -3987.822851 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6008 0.9551 -0.5976 1.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.7708 -477.0029 -478.6312 -4.6390 3.2627 -0.6304

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