GENERAL INFO

Title: 2-B10I9N2_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305085
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I9N2
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: -3039.05656139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0248 0.0000 -3.1060 3.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5587 -343.8947 -329.1951 0.0000 -1.0344 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3039.05656139 Eh
Zero-point correction 0.058938 Eh
Thermal correction to Energy 0.085213 Eh
Thermal correction to Enthalpy 0.086157 Eh
Thermal correction to Gibbs Free Energy -0.007158 Eh
Sum of electronic and zero-point Energies -3038.997623 Eh
Sum of electronic and thermal Energies -3038.971348 Eh
Sum of electronic and thermal Enthalpies -3038.970404 Eh
Sum of electronic and thermal Free Energies -3039.063719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0247 0.0000 -3.1060 3.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5587 -343.8947 -329.1952 0.0000 -1.0344 -0.0000

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