GENERAL INFO

Title: B12I11_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305070
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B12I11
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 C5V NOp 10

JOB |

Energies

Energy Value Units
SCF Done: -3574.94852802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.8292 1.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.1651 -399.1651 -391.5627 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3574.94852802 Eh
Zero-point correction 0.060934 Eh
Thermal correction to Energy 0.089708 Eh
Thermal correction to Enthalpy 0.090652 Eh
Thermal correction to Gibbs Free Energy -0.006811 Eh
Sum of electronic and zero-point Energies -3574.887594 Eh
Sum of electronic and thermal Energies -3574.858820 Eh
Sum of electronic and thermal Enthalpies -3574.857876 Eh
Sum of electronic and thermal Free Energies -3574.955339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.8292 1.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.1652 -399.1652 -391.5628 -0.0000 0.0000 0.0000

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