GENERAL INFO

Title: B12Br11_1-Butene_Alkyl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480024
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H8B12Br11
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: -28772.4919311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2689 3.8971 -0.2562 7.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.3027 -327.4845 -332.9545 10.4627 -0.6535 0.5833

JOB |

Energies

Energy Value Units
SCF Done: -28772.4919311 Eh
Zero-point correction 0.171813 Eh
Thermal correction to Energy 0.204412 Eh
Thermal correction to Enthalpy 0.205356 Eh
Thermal correction to Gibbs Free Energy 0.103104 Eh
Sum of electronic and zero-point Energies -28772.320118 Eh
Sum of electronic and thermal Energies -28772.287519 Eh
Sum of electronic and thermal Enthalpies -28772.286575 Eh
Sum of electronic and thermal Free Energies -28772.388827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2689 3.8971 -0.2562 7.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.3027 -327.4845 -332.9545 10.4627 -0.6535 0.5833

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