GENERAL INFO

Title: 2-B10Cl9N2_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305127
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9N2
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: -4501.05167346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2305 -0.0001 3.9443 4.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0906 -211.5533 -198.8173 0.0001 -5.3838 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -4501.05167346 Eh
Zero-point correction 0.067239 Eh
Thermal correction to Energy 0.089490 Eh
Thermal correction to Enthalpy 0.090434 Eh
Thermal correction to Gibbs Free Energy 0.015405 Eh
Sum of electronic and zero-point Energies -4500.984434 Eh
Sum of electronic and thermal Energies -4500.962184 Eh
Sum of electronic and thermal Enthalpies -4500.961239 Eh
Sum of electronic and thermal Free Energies -4501.036268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2305 -0.0001 3.9443 4.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0906 -211.5533 -198.8171 0.0001 -5.3840 -0.0003

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