GENERAL INFO

Title: 1-B10Cl9N2_to_2-B10Cl9N2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305067
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9N2
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: -4501.01132680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3082 3.2174 1.5105 4.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3686 -204.9334 -207.0276 4.7427 1.0649 2.6520

JOB |

Energies

Energy Value Units
SCF Done: -4501.01132680 Eh
Zero-point correction 0.065906 Eh
Thermal correction to Energy 0.087903 Eh
Thermal correction to Enthalpy 0.088848 Eh
Thermal correction to Gibbs Free Energy 0.014051 Eh
Sum of electronic and zero-point Energies -4500.945421 Eh
Sum of electronic and thermal Energies -4500.923423 Eh
Sum of electronic and thermal Enthalpies -4500.922479 Eh
Sum of electronic and thermal Free Energies -4500.997276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3082 3.2174 1.5105 4.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3686 -204.9334 -207.0276 4.7427 1.0649 2.6520

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