GENERAL INFO

Title: B12I8_1-_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315013
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B12I8
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2681.23948885 Eh

Spin

S^2

S**2 before annihilation = 0.8221

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8411 0.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6004 -325.3329 -298.5026 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2681.23948885 Eh
Zero-point correction 0.058258 Eh
Thermal correction to Energy 0.080833 Eh
Thermal correction to Enthalpy 0.081777 Eh
Thermal correction to Gibbs Free Energy -0.001418 Eh
Sum of electronic and zero-point Energies -2681.181231 Eh
Sum of electronic and thermal Energies -2681.158656 Eh
Sum of electronic and thermal Enthalpies -2681.157711 Eh
Sum of electronic and thermal Free Energies -2681.240907 Eh

Spin

S^2

S**2 before annihilation = 0.8221

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8411 0.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6004 -325.3329 -298.5026 -0.0000 -0.0000 -0.0000

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