GENERAL INFO

Title: B12I11_N2_1-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314984
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B12I11N2
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: -3684.55047974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.8933 3.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.4019 -413.4019 -395.4794 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3684.55047974 Eh
Zero-point correction 0.070995 Eh
Thermal correction to Energy 0.101854 Eh
Thermal correction to Enthalpy 0.102798 Eh
Thermal correction to Gibbs Free Energy 0.001470 Eh
Sum of electronic and zero-point Energies -3684.479485 Eh
Sum of electronic and thermal Energies -3684.448626 Eh
Sum of electronic and thermal Enthalpies -3684.447682 Eh
Sum of electronic and thermal Free Energies -3684.549010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -3.8933 3.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.4019 -413.4019 -395.4794 -0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License