GENERAL INFO

Title: 2-B10Cl9Xe_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305122
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9Xe
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: -4720.90670605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5214 -0.8985 -0.0000 9.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7369 -234.5289 -228.4210 6.2516 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4720.90670605 Eh
Zero-point correction 0.058506 Eh
Thermal correction to Energy 0.080775 Eh
Thermal correction to Enthalpy 0.081720 Eh
Thermal correction to Gibbs Free Energy 0.004963 Eh
Sum of electronic and zero-point Energies -4720.848200 Eh
Sum of electronic and thermal Energies -4720.825931 Eh
Sum of electronic and thermal Enthalpies -4720.824986 Eh
Sum of electronic and thermal Free Energies -4720.901743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5214 -0.8985 -0.0000 9.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7369 -234.5289 -228.4210 6.2516 0.0000 0.0000

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