GENERAL INFO

Title: B12Br11_Styrene_DB_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480274
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8B12Br11
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: -28924.9903928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2364 -0.7132 -6.0858 9.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.8514 -354.4626 -343.3579 -0.6040 -9.8322 3.3092

JOB |

Energies

Energy Value Units
SCF Done: -28924.9903928 Eh
Zero-point correction 0.198084 Eh
Thermal correction to Energy 0.232427 Eh
Thermal correction to Enthalpy 0.233371 Eh
Thermal correction to Gibbs Free Energy 0.125432 Eh
Sum of electronic and zero-point Energies -28924.792309 Eh
Sum of electronic and thermal Energies -28924.757966 Eh
Sum of electronic and thermal Enthalpies -28924.757021 Eh
Sum of electronic and thermal Free Energies -28924.864961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2364 -0.7132 -6.0858 9.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.8514 -354.4626 -343.3579 -0.6040 -9.8322 3.3092

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