GENERAL INFO

Title: 2-B10Cl9_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305120
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4391.39736558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -3.3603 3.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1282 -200.1282 -190.2092 0.0000 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -4391.39736558 Eh
Zero-point correction 0.056219 Eh
Thermal correction to Energy 0.076937 Eh
Thermal correction to Enthalpy 0.077881 Eh
Thermal correction to Gibbs Free Energy 0.005540 Eh
Sum of electronic and zero-point Energies -4391.341146 Eh
Sum of electronic and thermal Energies -4391.320428 Eh
Sum of electronic and thermal Enthalpies -4391.319484 Eh
Sum of electronic and thermal Free Energies -4391.391825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -3.3603 3.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1281 -200.1281 -190.2092 0.0000 0.0005 -0.0002

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