GENERAL INFO

Title: B12I11_Toluene_Aryl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480038
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: -3846.67814895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7197 -0.0000 5.2350 11.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.6575 -447.8341 -441.0168 0.0001 18.9218 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3846.67814895 Eh
Zero-point correction 0.192048 Eh
Thermal correction to Energy 0.227611 Eh
Thermal correction to Enthalpy 0.228555 Eh
Thermal correction to Gibbs Free Energy 0.116409 Eh
Sum of electronic and zero-point Energies -3846.486101 Eh
Sum of electronic and thermal Energies -3846.450538 Eh
Sum of electronic and thermal Enthalpies -3846.449594 Eh
Sum of electronic and thermal Free Energies -3846.561740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7197 -0.0000 5.2350 11.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.6575 -447.8341 -441.0169 0.0001 18.9218 0.0000

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