GENERAL INFO

Title: B12I11_Benzene_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480066
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: -3807.32427575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8335 -0.0640 -3.1609 7.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.1850 -432.5567 -440.0728 -0.2081 -8.9729 -0.1552

JOB |

Energies

Energy Value Units
SCF Done: -3807.32427575 Eh
Zero-point correction 0.158779 Eh
Thermal correction to Energy 0.192769 Eh
Thermal correction to Enthalpy 0.193713 Eh
Thermal correction to Gibbs Free Energy 0.084530 Eh
Sum of electronic and zero-point Energies -3807.165496 Eh
Sum of electronic and thermal Energies -3807.131507 Eh
Sum of electronic and thermal Enthalpies -3807.130563 Eh
Sum of electronic and thermal Free Energies -3807.239746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8335 -0.0640 -3.1609 7.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.1850 -432.5567 -440.0728 -0.2081 -8.9729 -0.1552

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