GENERAL INFO

Title: B12I12_2-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314977
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: B12I12
Calculation type: Geometry optimization Minimum
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 IH NOp 120

JOB |

Energies

Energy Value Units
SCF Done: -3872.88582669 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.2840 -461.2840 -461.2840 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3872.88582669 Eh
Zero-point correction 0.062763 Eh
Thermal correction to Energy 0.093341 Eh
Thermal correction to Enthalpy 0.094285 Eh
Thermal correction to Gibbs Free Energy -0.008747 Eh
Sum of electronic and zero-point Energies -3872.823064 Eh
Sum of electronic and thermal Energies -3872.792486 Eh
Sum of electronic and thermal Enthalpies -3872.791542 Eh
Sum of electronic and thermal Free Energies -3872.894574 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.2840 -461.2840 -461.2840 0.0000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License