GENERAL INFO

Title: B12Br11_Benzene_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480039
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H6B12Br11
Calculation type: Geometry optimization TS
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: -28847.5442337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1963 -0.0009 -3.4298 9.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.9163 -344.5778 -339.2393 -0.0024 -6.0855 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -28847.5442337 Eh
Zero-point correction 0.162845 Eh
Thermal correction to Energy 0.194578 Eh
Thermal correction to Enthalpy 0.195522 Eh
Thermal correction to Gibbs Free Energy 0.095197 Eh
Sum of electronic and zero-point Energies -28847.381389 Eh
Sum of electronic and thermal Energies -28847.349656 Eh
Sum of electronic and thermal Enthalpies -28847.348712 Eh
Sum of electronic and thermal Free Energies -28847.449037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1963 -0.0009 -3.4298 9.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.9163 -344.5778 -339.2393 -0.0024 -6.0855 0.0033

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