GENERAL INFO

Title: B12Br11_2-Methylbutane_Ctert_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480031
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: -28813.0405553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6646 -1.0200 0.3891 5.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1551 -347.7127 -340.0373 4.6221 3.1000 -0.7016

JOB |

Energies

Energy Value Units
SCF Done: -28813.0405553 Eh
Zero-point correction 0.224006 Eh
Thermal correction to Energy 0.257732 Eh
Thermal correction to Enthalpy 0.258676 Eh
Thermal correction to Gibbs Free Energy 0.156956 Eh
Sum of electronic and zero-point Energies -28812.816550 Eh
Sum of electronic and thermal Energies -28812.782824 Eh
Sum of electronic and thermal Enthalpies -28812.781880 Eh
Sum of electronic and thermal Free Energies -28812.883599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6646 -1.0200 0.3891 5.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1551 -347.7127 -340.0373 4.6221 3.1000 -0.7016

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