GENERAL INFO

Title: B12Br11_2-Methylbutane_Ctert_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480056
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: -28812.9980768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8504 1.3843 -7.4823 10.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.9469 -348.2556 -324.6049 3.7421 -18.4918 -2.7390

JOB |

Energies

Energy Value Units
SCF Done: -28812.9980768 Eh
Zero-point correction 0.222421 Eh
Thermal correction to Energy 0.256051 Eh
Thermal correction to Enthalpy 0.256995 Eh
Thermal correction to Gibbs Free Energy 0.155364 Eh
Sum of electronic and zero-point Energies -28812.775656 Eh
Sum of electronic and thermal Energies -28812.742026 Eh
Sum of electronic and thermal Enthalpies -28812.741082 Eh
Sum of electronic and thermal Free Energies -28812.842712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8504 1.3843 -7.4823 10.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.9469 -348.2556 -324.6049 3.7421 -18.4918 -2.7390

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