GENERAL INFO

Title: B12Br11_2-Methylbutane_Alkyl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480021
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H12B12Br11
Calculation type: Geometry optimization Minimum
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: -28813.0638838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3970 5.0906 0.3225 8.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.0262 -333.1885 -340.3637 10.0206 0.7048 0.5135

JOB |

Energies

Energy Value Units
SCF Done: -28813.0638838 Eh
Zero-point correction 0.223580 Eh
Thermal correction to Energy 0.257988 Eh
Thermal correction to Enthalpy 0.258933 Eh
Thermal correction to Gibbs Free Energy 0.152542 Eh
Sum of electronic and zero-point Energies -28812.840304 Eh
Sum of electronic and thermal Energies -28812.805896 Eh
Sum of electronic and thermal Enthalpies -28812.804951 Eh
Sum of electronic and thermal Free Energies -28812.911342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3970 5.0906 0.3225 8.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.0262 -333.1885 -340.3638 10.0206 0.7048 0.5135

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