GENERAL INFO

Title: B12Br11_Cyclohexene_Alkyl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480052
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H10B12Br11
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: -28849.9493922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5193 -5.4837 1.1745 7.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.6751 -333.8286 -343.5384 10.2775 -1.6967 -0.8068

JOB |

Energies

Energy Value Units
SCF Done: -28849.9493922 Eh
Zero-point correction 0.209621 Eh
Thermal correction to Energy 0.242604 Eh
Thermal correction to Enthalpy 0.243548 Eh
Thermal correction to Gibbs Free Energy 0.141563 Eh
Sum of electronic and zero-point Energies -28849.739771 Eh
Sum of electronic and thermal Energies -28849.706788 Eh
Sum of electronic and thermal Enthalpies -28849.705844 Eh
Sum of electronic and thermal Free Energies -28849.807830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5193 -5.4837 1.1745 7.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.6751 -333.8286 -343.5384 10.2775 -1.6967 -0.8068

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