GENERAL INFO

Title: /M062X H2C2B10I9_Allyl_iodide_PRC_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479048
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: -3419.94837224 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 0.7274 -2.2812 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.5281 -356.0795 -343.8054 -0.0004 -8.7623 -3.3013

JOB |

Energies

Energy Value Units
SCF Done: -3419.94837224 Eh
Zero-point correction 0.158074 Eh
Thermal correction to Energy 0.189382 Eh
Thermal correction to Enthalpy 0.190326 Eh
Thermal correction to Gibbs Free Energy 0.082610 Eh
Sum of electronic and zero-point Energies -3419.790298 Eh
Sum of electronic and thermal Energies -3419.758991 Eh
Sum of electronic and thermal Enthalpies -3419.758046 Eh
Sum of electronic and thermal Free Energies -3419.865762 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 0.7274 -2.2812 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.5281 -356.0795 -343.8054 -0.0004 -8.7623 -3.3013

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