GENERAL INFO

Title: 2-B10I9Kr_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305081
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I9Kr
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: -5683.28184154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8770 0.0000 4.7937 5.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.0006 -351.3003 -331.6410 0.0000 5.3240 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5683.28184154 Eh
Zero-point correction 0.050148 Eh
Thermal correction to Energy 0.076472 Eh
Thermal correction to Enthalpy 0.077416 Eh
Thermal correction to Gibbs Free Energy -0.017279 Eh
Sum of electronic and zero-point Energies -5683.231694 Eh
Sum of electronic and thermal Energies -5683.205370 Eh
Sum of electronic and thermal Enthalpies -5683.204426 Eh
Sum of electronic and thermal Free Energies -5683.299121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8770 0.0000 4.7937 5.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.0006 -351.3003 -331.6410 0.0000 5.3240 0.0000

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