GENERAL INFO

Title: B12I9_1-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314976
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B12I9
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: -1 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -2979.15267746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.9006 0.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.9317 -349.9317 -328.6160 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2979.15267746 Eh
Zero-point correction 0.060338 Eh
Thermal correction to Energy 0.084810 Eh
Thermal correction to Enthalpy 0.085754 Eh
Thermal correction to Gibbs Free Energy -0.001492 Eh
Sum of electronic and zero-point Energies -2979.092340 Eh
Sum of electronic and thermal Energies -2979.067867 Eh
Sum of electronic and thermal Enthalpies -2979.066923 Eh
Sum of electronic and thermal Free Energies -2979.154169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.9006 0.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.9317 -349.9317 -328.6160 0.0000 -0.0000 0.0000

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