GENERAL INFO

Title: 1-B10I9(N2)_to_2-B10I9(N2)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305053
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I9N2
Calculation type: Geometry optimization TS
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3039.01635468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 0.4615 -3.1533 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.0078 -340.6073 -333.1458 0.6058 -2.4122 -0.0359

JOB |

Energies

Energy Value Units
SCF Done: -3039.01635468 Eh
Zero-point correction 0.057675 Eh
Thermal correction to Energy 0.083641 Eh
Thermal correction to Enthalpy 0.084585 Eh
Thermal correction to Gibbs Free Energy -0.008040 Eh
Sum of electronic and zero-point Energies -3038.958680 Eh
Sum of electronic and thermal Energies -3038.932714 Eh
Sum of electronic and thermal Enthalpies -3038.931770 Eh
Sum of electronic and thermal Free Energies -3039.024395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 0.4615 -3.1533 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.0078 -340.6073 -333.1458 0.6058 -2.4122 -0.0359

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