GENERAL INFO

Title: 1-B10Cl9Xe_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305132
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -4720.90119405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 11.6977 11.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0999 -230.0999 -212.3339 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4720.90119405 Eh
Zero-point correction 0.058780 Eh
Thermal correction to Energy 0.080991 Eh
Thermal correction to Enthalpy 0.081935 Eh
Thermal correction to Gibbs Free Energy 0.006661 Eh
Sum of electronic and zero-point Energies -4720.842415 Eh
Sum of electronic and thermal Energies -4720.820203 Eh
Sum of electronic and thermal Enthalpies -4720.819259 Eh
Sum of electronic and thermal Free Energies -4720.894533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 11.6977 11.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1000 -230.1000 -212.3340 0.0000 -0.0000 -0.0000

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