GENERAL INFO

Title: B12I11_Benzene_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480051
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H6B12I11
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: -3807.33362688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9903 0.0041 6.9896 9.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.2688 -440.0724 -423.5629 -0.0122 -22.4016 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -3807.33362688 Eh
Zero-point correction 0.164588 Eh
Thermal correction to Energy 0.198460 Eh
Thermal correction to Enthalpy 0.199404 Eh
Thermal correction to Gibbs Free Energy 0.090921 Eh
Sum of electronic and zero-point Energies -3807.169039 Eh
Sum of electronic and thermal Energies -3807.135167 Eh
Sum of electronic and thermal Enthalpies -3807.134223 Eh
Sum of electronic and thermal Free Energies -3807.242705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9903 0.0041 6.9896 9.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.2688 -440.0724 -423.5629 -0.0122 -22.4016 0.0140

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