GENERAL INFO

Title: B12Br11_Cyclohexene_Allyl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480070
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: -28849.9512345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7555 4.0116 -0.0180 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.6725 -336.7493 -345.8684 8.6810 -1.8818 1.2931

JOB |

Energies

Energy Value Units
SCF Done: -28849.9512345 Eh
Zero-point correction 0.209932 Eh
Thermal correction to Energy 0.242737 Eh
Thermal correction to Enthalpy 0.243682 Eh
Thermal correction to Gibbs Free Energy 0.142503 Eh
Sum of electronic and zero-point Energies -28849.741303 Eh
Sum of electronic and thermal Energies -28849.708497 Eh
Sum of electronic and thermal Enthalpies -28849.707553 Eh
Sum of electronic and thermal Free Energies -28849.808732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7555 4.0116 -0.0180 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.6725 -336.7493 -345.8684 8.6810 -1.8818 1.2931

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