GENERAL INFO

Title: B12Br11_2-Methylbutane_Alkyl_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480060
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: -28813.0665506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6515 4.4608 -0.0933 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5725 -333.8643 -347.0337 -11.4013 3.6014 0.4564

JOB |

Energies

Energy Value Units
SCF Done: -28813.0665506 Eh
Zero-point correction 0.223037 Eh
Thermal correction to Energy 0.257569 Eh
Thermal correction to Enthalpy 0.258514 Eh
Thermal correction to Gibbs Free Energy 0.151793 Eh
Sum of electronic and zero-point Energies -28812.843514 Eh
Sum of electronic and thermal Energies -28812.808981 Eh
Sum of electronic and thermal Enthalpies -28812.808037 Eh
Sum of electronic and thermal Free Energies -28812.914758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6515 4.4608 -0.0933 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5725 -333.8643 -347.0337 -11.4013 3.6014 0.4564

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