GENERAL INFO

Title: /M062X H2C2B10I9_Allyl_iodide_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479054
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: -3420.01429218 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9774 0.1822 2.9324 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.9821 -355.4045 -350.5031 -0.7280 -3.5868 1.2448

JOB |

Energies

Energy Value Units
SCF Done: -3420.01429218 Eh
Zero-point correction 0.159694 Eh
Thermal correction to Energy 0.190341 Eh
Thermal correction to Enthalpy 0.191285 Eh
Thermal correction to Gibbs Free Energy 0.085570 Eh
Sum of electronic and zero-point Energies -3419.854598 Eh
Sum of electronic and thermal Energies -3419.823952 Eh
Sum of electronic and thermal Enthalpies -3419.823007 Eh
Sum of electronic and thermal Free Energies -3419.928723 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9774 0.1822 2.9324 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.9821 -355.4045 -350.5031 -0.7280 -3.5868 1.2448

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