GENERAL INFO

Title: B12I11_Toluene_Alkyl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480027
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: -3846.66263199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 0.0077 -7.3142 7.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.6289 -439.5798 -425.0151 -0.0033 6.9601 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -3846.66263199 Eh
Zero-point correction 0.186926 Eh
Thermal correction to Energy 0.222194 Eh
Thermal correction to Enthalpy 0.223138 Eh
Thermal correction to Gibbs Free Energy 0.110925 Eh
Sum of electronic and zero-point Energies -3846.475706 Eh
Sum of electronic and thermal Energies -3846.440438 Eh
Sum of electronic and thermal Enthalpies -3846.439494 Eh
Sum of electronic and thermal Free Energies -3846.551707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 0.0077 -7.3142 7.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.6289 -439.5798 -425.0151 -0.0033 6.9601 -0.0142

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