GENERAL INFO

Title: 2-B10Br9N2_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305106
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br9N2
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: -23526.9874325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 0.0000 -3.6412 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1902 -264.9301 -249.5535 0.0000 -2.1454 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23526.9874325 Eh
Zero-point correction 0.062088 Eh
Thermal correction to Energy 0.086905 Eh
Thermal correction to Enthalpy 0.087849 Eh
Thermal correction to Gibbs Free Energy 0.001815 Eh
Sum of electronic and zero-point Energies -23526.925344 Eh
Sum of electronic and thermal Energies -23526.900527 Eh
Sum of electronic and thermal Enthalpies -23526.899583 Eh
Sum of electronic and thermal Free Energies -23526.985618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 0.0000 -3.6412 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1902 -264.9301 -249.5535 0.0000 -2.1454 -0.0000

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