GENERAL INFO

Title: B10Cl10_(2-)_to_2-B10Cl9_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305065
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl10
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: -4851.67554610 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6317 -18.2181 0.0000 18.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7595 -365.9823 -220.5239 -13.0809 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4851.67554610 Eh
Zero-point correction 0.057071 Eh
Thermal correction to Energy 0.079088 Eh
Thermal correction to Enthalpy 0.080032 Eh
Thermal correction to Gibbs Free Energy 0.002509 Eh
Sum of electronic and zero-point Energies -4851.618475 Eh
Sum of electronic and thermal Energies -4851.596458 Eh
Sum of electronic and thermal Enthalpies -4851.595514 Eh
Sum of electronic and thermal Free Energies -4851.673037 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6317 -18.2181 -0.0000 18.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7595 -365.9823 -220.5239 -13.0809 -0.0000 -0.0000

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