GENERAL INFO

Title: /M062X H2C2B10I9_Allyl_iodide_PRC_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479016
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H7B10I10
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3419.94734529 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7508 -0.0262 -3.7712 5.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.0998 -355.1688 -349.4244 0.8868 -1.7712 -0.7971

JOB |

Energies

Energy Value Units
SCF Done: -3419.94734529 Eh
Zero-point correction 0.158040 Eh
Thermal correction to Energy 0.189365 Eh
Thermal correction to Enthalpy 0.190309 Eh
Thermal correction to Gibbs Free Energy 0.081512 Eh
Sum of electronic and zero-point Energies -3419.789305 Eh
Sum of electronic and thermal Energies -3419.757980 Eh
Sum of electronic and thermal Enthalpies -3419.757036 Eh
Sum of electronic and thermal Free Energies -3419.865833 Eh

Spin

S^2

S**2 before annihilation = 0.7554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7508 -0.0262 -3.7712 5.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.0998 -355.1688 -349.4244 0.8868 -1.7712 -0.7971

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