GENERAL INFO

Title: B12Br11_2-Methylbutane_Alkyl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480046
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H12B12Br11
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: -28813.0404319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2795 0.4159 3.9891 9.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.2330 -346.5103 -336.1659 -2.8972 -9.2468 -0.9705

JOB |

Energies

Energy Value Units
SCF Done: -28813.0404319 Eh
Zero-point correction 0.221627 Eh
Thermal correction to Energy 0.255538 Eh
Thermal correction to Enthalpy 0.256482 Eh
Thermal correction to Gibbs Free Energy 0.151205 Eh
Sum of electronic and zero-point Energies -28812.818805 Eh
Sum of electronic and thermal Energies -28812.784894 Eh
Sum of electronic and thermal Enthalpies -28812.783949 Eh
Sum of electronic and thermal Free Energies -28812.889227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2795 0.4159 3.9891 9.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.2330 -346.5103 -336.1659 -2.8972 -9.2468 -0.9705

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