GENERAL INFO

Title: B10I10_(2-)_to_2-B10I9_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305050
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I10
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3227.27168721 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9791 -17.2722 -0.0000 17.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.0807 -531.3854 -372.1552 -9.6803 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3227.27168721 Eh
Zero-point correction 0.049017 Eh
Thermal correction to Energy 0.075051 Eh
Thermal correction to Enthalpy 0.075995 Eh
Thermal correction to Gibbs Free Energy -0.022088 Eh
Sum of electronic and zero-point Energies -3227.222670 Eh
Sum of electronic and thermal Energies -3227.196636 Eh
Sum of electronic and thermal Enthalpies -3227.195692 Eh
Sum of electronic and thermal Free Energies -3227.293775 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9791 -17.2722 -0.0000 17.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.0807 -531.3854 -372.1552 -9.6803 -0.0000 -0.0000

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