GENERAL INFO

Title: 2-B10I9_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305078
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2929.42642290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 0.6164 -0.0000 1.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1558 -338.0684 -329.1391 1.6386 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2929.42642290 Eh
Zero-point correction 0.048962 Eh
Thermal correction to Energy 0.073182 Eh
Thermal correction to Enthalpy 0.074126 Eh
Thermal correction to Gibbs Free Energy -0.015302 Eh
Sum of electronic and zero-point Energies -2929.377461 Eh
Sum of electronic and thermal Energies -2929.353241 Eh
Sum of electronic and thermal Enthalpies -2929.352297 Eh
Sum of electronic and thermal Free Energies -2929.441725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 0.6164 -0.0000 1.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1557 -338.0683 -329.1389 1.6386 0.0000 0.0000

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