GENERAL INFO

Title: B6Cl5N2_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305176
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Cl5N2
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: -2560.32487280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.4526 2.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6008 -131.6008 -122.6366 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2560.32487280 Eh
Zero-point correction 0.041995 Eh
Thermal correction to Energy 0.055725 Eh
Thermal correction to Enthalpy 0.056670 Eh
Thermal correction to Gibbs Free Energy 0.000459 Eh
Sum of electronic and zero-point Energies -2560.282878 Eh
Sum of electronic and thermal Energies -2560.269147 Eh
Sum of electronic and thermal Enthalpies -2560.268203 Eh
Sum of electronic and thermal Free Energies -2560.324414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.4526 2.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6007 -131.6007 -122.6365 0.0000 -0.0000 -0.0000

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