GENERAL INFO

Title: B12I11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319137
Program: Gaussian 16 ES64L-G16RevC.02
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3574.91871579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0010 -1.8587 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.8399 -398.8384 -391.0969 -0.0010 -0.0008 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -3574.91871578 Eh
Zero-point correction 0.061010 Eh
Thermal correction to Energy 0.089772 Eh
Thermal correction to Enthalpy 0.090716 Eh
Thermal correction to Gibbs Free Energy -0.008250 Eh
Sum of electronic and zero-point Energies -3574.857706 Eh
Sum of electronic and thermal Energies -3574.828944 Eh
Sum of electronic and thermal Enthalpies -3574.828000 Eh
Sum of electronic and thermal Free Energies -3574.926966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0010 -1.8587 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.8399 -398.8384 -391.0969 -0.0010 -0.0008 0.0012

Report data Creative Commons License
This HTML file Creative Commons License