GENERAL INFO

Title: B12Br11_Benzene_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480034
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H6B12Br11
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: -28847.5520312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1009 -4.9656 0.0097 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.8007 -336.3684 -337.0953 11.0026 -0.0219 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -28847.5520312 Eh
Zero-point correction 0.163195 Eh
Thermal correction to Energy 0.195360 Eh
Thermal correction to Enthalpy 0.196304 Eh
Thermal correction to Gibbs Free Energy 0.095149 Eh
Sum of electronic and zero-point Energies -28847.388837 Eh
Sum of electronic and thermal Energies -28847.356672 Eh
Sum of electronic and thermal Enthalpies -28847.355728 Eh
Sum of electronic and thermal Free Energies -28847.456882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1009 -4.9656 0.0097 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.8007 -336.3684 -337.0953 11.0026 -0.0219 0.0154

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