GENERAL INFO

Title: B12I11_1-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314975
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: B12I11
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 C5V NOp 10

JOB |

Energies

Energy Value Units
SCF Done: -3574.91871522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8585 1.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.8400 -398.8400 -391.0890 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3574.91871522 Eh
Zero-point correction 0.061017 Eh
Thermal correction to Energy 0.089777 Eh
Thermal correction to Enthalpy 0.090721 Eh
Thermal correction to Gibbs Free Energy -0.006721 Eh
Sum of electronic and zero-point Energies -3574.857698 Eh
Sum of electronic and thermal Energies -3574.828938 Eh
Sum of electronic and thermal Enthalpies -3574.827994 Eh
Sum of electronic and thermal Free Energies -3574.925436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8585 1.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.8400 -398.8400 -391.0890 -0.0000 -0.0000 0.0000

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