GENERAL INFO

Title: 1-B10Cl9_to_2-B10Cl9_(Cl)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305049
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9
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: -4391.38811298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0935 -1.7868 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1904 -194.5014 -192.6209 -0.0000 -0.0000 4.0954

JOB |

Energies

Energy Value Units
SCF Done: -4391.38811298 Eh
Zero-point correction 0.056913 Eh
Thermal correction to Energy 0.076452 Eh
Thermal correction to Enthalpy 0.077397 Eh
Thermal correction to Gibbs Free Energy 0.008460 Eh
Sum of electronic and zero-point Energies -4391.331199 Eh
Sum of electronic and thermal Energies -4391.311661 Eh
Sum of electronic and thermal Enthalpies -4391.310716 Eh
Sum of electronic and thermal Free Energies -4391.379653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0935 -1.7868 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1904 -194.5014 -192.6209 -0.0000 -0.0000 4.0954

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