GENERAL INFO

Title: B6Br5N2_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305166
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Br5N2
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -13130.2901460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7530 1.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9826 -162.9826 -150.6007 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -13130.2901460 Eh
Zero-point correction 0.039471 Eh
Thermal correction to Energy 0.054477 Eh
Thermal correction to Enthalpy 0.055422 Eh
Thermal correction to Gibbs Free Energy -0.007505 Eh
Sum of electronic and zero-point Energies -13130.250675 Eh
Sum of electronic and thermal Energies -13130.235669 Eh
Sum of electronic and thermal Enthalpies -13130.234724 Eh
Sum of electronic and thermal Free Energies -13130.297651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.7529 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9826 -162.9826 -150.6012 -0.0000 -0.0000 -0.0000

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