GENERAL INFO

Title: B12I11_Toluene_Alkyl_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480037
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C7H8B12I11
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: -3846.66642851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0058 -3.6898 2.2327 6.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.3190 -436.1641 -445.4827 -10.1654 7.3731 -0.1949

JOB |

Energies

Energy Value Units
SCF Done: -3846.66642851 Eh
Zero-point correction 0.186915 Eh
Thermal correction to Energy 0.222151 Eh
Thermal correction to Enthalpy 0.223096 Eh
Thermal correction to Gibbs Free Energy 0.111084 Eh
Sum of electronic and zero-point Energies -3846.479513 Eh
Sum of electronic and thermal Energies -3846.444277 Eh
Sum of electronic and thermal Enthalpies -3846.443333 Eh
Sum of electronic and thermal Free Energies -3846.555345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0058 -3.6898 2.2327 6.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.3191 -436.1641 -445.4827 -10.1654 7.3731 -0.1949

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